(2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)

C252H370F6N14O56 — CID 158924498

IUPAC(2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)
SMILESCC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@]1(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC(F)(F)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC[C@H]1O[C@@](C)(C(F)(F)CCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(C(F)(F)CCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(CCCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(CCCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/2C48H66N2O8.C46H60F2N2O8.C44H58F2N2O7.C24H44N2O8.C23H42N2O9.C19H34F2N2O8/c2*1-7-43-35(3)44(55-31-38-22-14-11-15-23-38)45(56-32-39-24-16-12-17-25-39)48(6,58-43)29-21-10-8-9-20-28-41(50-47(54)57-33-40-26-18-13-19-27-40)46(53)49-36(4)42(52)30-34(2)37(5)51;1-5-40-34(3)41(55-30-35-19-11-8-12-20-35)42(56-31-36-21-13-9-14-22-36)45(4,58-40)46(47,48)28-18-7-6-17-25-39(43(53)49-29-38(52)27-26-33(2)51)50-44(54)57-32-37-23-15-10-16-24-37;1-6-38-31(2)39(52-28-34-20-12-9-13-21-34)40(53-29-35-22-14-10-15-23-35)43(5,55-38)44(45,46)27-19-8-7-18-26-37(41(50)47-32(3)33(4)49)48-42(51)54-30-36-24-16-11-17-25-36;1-14(16(3)28)12-18(29)15(2)26-23(33)17(25)10-8-6-5-7-9-11-24(4)22(32)21(31)20(30)19(13-27)34-24;1-13(15(3)27)11-17(28)14(2)25-22(32)16(24)9-7-5-4-6-8-10-23(33)21(31)20(30)19(29)18(12-26)34-23;1-10(11(2)25)23-17(29)12(22)7-5-3-4-6-8-18(20,21)19(30)16(28)15(27)14(26)13(9-24)31-19/h2*11-19,22-27,34-36,41,43-45H,7-10,20-21,28-33H2,1-6H3,(H,49,53)(H,50,54);8-16,19-24,34,39-42H,5-7,17-18,25-32H2,1-4H3,(H,49,53)(H,50,54);9-17,20-25,31-32,37-40H,6-8,18-19,26-30H2,1-5H3,(H,47,50)(H,48,51);14-15,17,19-22,27,30-32H,5-13,25H2,1-4H3,(H,26,33);13-14,16,18-21,26,29-31,33H,4-12,24H2,1-3H3,(H,25,32);10,12-16,24,26-28,30H,3-9,22H2,1-2H3,(H,23,29)/t2*34-,35+,36+,41+,43-,44+,45-,48+;34-,39-,40+,41-,42+,45+;31-,32-,37-,38+,39-,40+,43+;14-,15+,17+,19-,20+,21+,22-,24+;13-,14+,16+,18-,19+,20+,21-,23+;10-,12-,13+,14-,15-,16+,19?/m1100110/s1
InChIKeyJIGJIAIKRQUKTC-NYWAQUEBSA-N
MW4605.76 g/mol
LogP32.97
Rot. Bonds135

About (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)

(2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate) (PubChem CID 158924498) has the molecular formula C252H370F6N14O56 and a molecular weight of 4605.76 g/mol. Its IUPAC name is (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate).

Molecular Properties

Compound Name(2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)
PubChem CID158924498
Molecular FormulaC252H370F6N14O56
Molecular Weight4605.76 g/mol
Exact Mass4602.64
IUPAC Name(2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)
SMILESCC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@]1(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC(F)(F)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC[C@H]1O[C@@](C)(C(F)(F)CCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(C(F)(F)CCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(CCCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(CCCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/2C48H66N2O8.C46H60F2N2O8.C44H58F2N2O7.C24H44N2O8.C23H42N2O9.C19H34F2N2O8/c2*1-7-43-35(3)44(55-31-38-22-14-11-15-23-38)45(56-32-39-24-16-12-17-25-39)48(6,58-43)29-21-10-8-9-20-28-41(50-47(54)57-33-40-26-18-13-19-27-40)46(53)49-36(4)42(52)30-34(2)37(5)51;1-5-40-34(3)41(55-30-35-19-11-8-12-20-35)42(56-31-36-21-13-9-14-22-36)45(4,58-40)46(47,48)28-18-7-6-17-25-39(43(53)49-29-38(52)27-26-33(2)51)50-44(54)57-32-37-23-15-10-16-24-37;1-6-38-31(2)39(52-28-34-20-12-9-13-21-34)40(53-29-35-22-14-10-15-23-35)43(5,55-38)44(45,46)27-19-8-7-18-26-37(41(50)47-32(3)33(4)49)48-42(51)54-30-36-24-16-11-17-25-36;1-14(16(3)28)12-18(29)15(2)26-23(33)17(25)10-8-6-5-7-9-11-24(4)22(32)21(31)20(30)19(13-27)34-24;1-13(15(3)27)11-17(28)14(2)25-22(32)16(24)9-7-5-4-6-8-10-23(33)21(31)20(30)19(29)18(12-26)34-23;1-10(11(2)25)23-17(29)12(22)7-5-3-4-6-8-18(20,21)19(30)16(28)15(27)14(26)13(9-24)31-19/h2*11-19,22-27,34-36,41,43-45H,7-10,20-21,28-33H2,1-6H3,(H,49,53)(H,50,54);8-16,19-24,34,39-42H,5-7,17-18,25-32H2,1-4H3,(H,49,53)(H,50,54);9-17,20-25,31-32,37-40H,6-8,18-19,26-30H2,1-5H3,(H,47,50)(H,48,51);14-15,17,19-22,27,30-32H,5-13,25H2,1-4H3,(H,26,33);13-14,16,18-21,26,29-31,33H,4-12,24H2,1-3H3,(H,25,32);10,12-16,24,26-28,30H,3-9,22H2,1-2H3,(H,23,29)/t2*34-,35+,36+,41+,43-,44+,45-,48+;34-,39-,40+,41-,42+,45+;31-,32-,37-,38+,39-,40+,43+;14-,15+,17+,19-,20+,21+,22-,24+;13-,14+,16+,18-,19+,20+,21-,23+;10-,12-,13+,14-,15-,16+,19?/m1100110/s1
InChIKeyJIGJIAIKRQUKTC-NYWAQUEBSA-N
XLogP32.97
TPSA1061.59 Ų
H-Bond Donors28
H-Bond Acceptors59
Rotatable Bonds135
Heavy Atoms328
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004605.76
LogP ≤ 532.97
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1059

Analyze (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate) with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid
CID 161331630
benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate
CID 66764279
(2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide
CID 159665377
(2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide
CID 158256630
methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 143568914
(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 58004524
(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
CID 126481426
butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 118401487
(2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid
CID 159329375
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
(2S)-2-[[(2S)-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-(phenylmethoxycarbonylamino)heptanoyl]amino]propanoic acid
CID 57139552
lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide
CID 157116241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)?
The IUPAC name of (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate) (CID 158924498) is (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate).
What is the SMILES notation for (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)?
The canonical SMILES for (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate) is CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@]1(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC(F)(F)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC[C@H]1O[C@@](C)(C(F)(F)CCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(C(F)(F)CCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(CCCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@@](C)(CCCCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)?
The InChIKey is JIGJIAIKRQUKTC-NYWAQUEBSA-N. The full InChI is InChI=1S/2C48H66N2O8.C46H60F2N2O8.C44H58F2N2O7.C24H44N2O8.C23H42N2O9.C19H34F2N2O8/c2*1-7-43-35(3)44(55-31-38-22-14-11-15-23-38)45(56-32-39-24-16-12-17-25-39)48(6,58-43)29-21-10-8-9-20-28-41(50-47(54)57-33-40-26-18-13-19-27-40)46(53)49-36(4)42(52)30-34(2)37(5)51;1-5-40-34(3)41(55-30-35-19-11-8-12-20-35)42(56-31-36-21-13-9-14-22-36)45(4,58-40)46(47,48)28-18-7-6-17-25-39(43(53)49-29-38(52)27-26-33(2)51)50-44(54)57-32-37-23-15-10-16-24-37;1-6-38-31(2)39(52-28-34-20-12-9-13-21-34)40(53-29-35-22-14-10-15-23-35)43(5,55-38)44(45,46)27-19-8-7-18-26-37(41(50)47-32(3)33(4)49)48-42(51)54-30-36-24-16-11-17-25-36;1-14(16(3)28)12-18(29)15(2)26-23(33)17(25)10-8-6-5-7-9-11-24(4)22(32)21(31)20(30)19(13-27)34-24;1-13(15(3)27)11-17(28)14(2)25-22(32)16(24)9-7-5-4-6-8-10-23(33)21(31)20(30)19(29)18(12-26)34-23;1-10(11(2)25)23-17(29)12(22)7-5-3-4-6-8-18(20,21)19(30)16(28)15(27)14(26)13(9-24)31-19/h2*11-19,22-27,34-36,41,43-45H,7-10,20-21,28-33H2,1-6H3,(H,49,53)(H,50,54);8-16,19-24,34,39-42H,5-7,17-18,25-32H2,1-4H3,(H,49,53)(H,50,54);9-17,20-25,31-32,37-40H,6-8,18-19,26-30H2,1-5H3,(H,47,50)(H,48,51);14-15,17,19-22,27,30-32H,5-13,25H2,1-4H3,(H,26,33);13-14,16,18-21,26,29-31,33H,4-12,24H2,1-3H3,(H,25,32);10,12-16,24,26-28,30H,3-9,22H2,1-2H3,(H,23,29)/t2*34-,35+,36+,41+,43-,44+,45-,48+;34-,39-,40+,41-,42+,45+;31-,32-,37-,38+,39-,40+,43+;14-,15+,17+,19-,20+,21+,22-,24+;13-,14+,16+,18-,19+,20+,21-,23+;10-,12-,13+,14-,15-,16+,19?/m1100110/s1.
What are the key properties of (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate)?
(2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate) has a molecular weight of 4605.76 g/mol, XLogP of 32.97, 135 rotatable bonds, 28 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-9,9-difluoro-N-[(2S)-3-oxobutan-2-yl]-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide;(2S)-2-amino-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]nonanamide;benzyl N-[(2S)-1-(2,5-dioxohexylamino)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxononan-2-yl]carbamate;benzyl N-[(2S)-9-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-9,9-difluoro-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]nonan-2-yl]carbamate;bis(benzyl N-[(2S)-9-[(2S,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-1-oxononan-2-yl]carbamate) is sourced from PubChem (CID 158924498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).