(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C113H189I2N14O29P — CID 158707479

IUPAC(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.[2H]P(I)I([2H])C
InChIInChI=1S/C56H91N7O14.C46H74N6O11.C10H19NO4.CH5I2P/c1-18-34(10)45-42(64)29-43(65)76-47(33(8)9)50(68)57-38(26-30(2)3)51(69)63-25-19-20-39(63)52(70)62(16)41(28-36-21-23-37(74-17)24-22-36)54(72)75-35(11)46(49(67)58-45)59-48(66)40(27-31(4)5)61(15)53(71)44(32(6)7)60-55(73)77-56(12,13)14;1-13-28(8)38-36(53)24-37(54)63-40(27(6)7)43(57)48-33(22-26(4)5)44(58)52-20-14-15-34(52)45(59)51(11)35(23-30-16-18-31(61-12)19-17-30)46(60)62-29(9)39(42(56)49-38)50-41(55)32(47-10)21-25(2)3;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;1-3-4-2/h21-24,30-35,38-42,44-47,64H,18-20,25-29H2,1-17H3,(H,57,68)(H,58,67)(H,59,66)(H,60,73);16-19,25-29,32-36,38-40,47,53H,13-15,20-24H2,1-12H3,(H,48,57)(H,49,56)(H,50,55);6-7H,1-5H3,(H,11,14)(H,12,13);3-4H,1H3/t34-,35+,38-,39-,40+,41-,42-,44-,45+,46-,47-;28-,29+,32+,33-,34-,35-,36-,38+,39-,40-;7-;/m000./s1/i;;;3D,4D
InChIKeyIIHIHXTZJNJOBW-IMAVLINRSA-N
MW2494.62 g/mol
LogP10.67
Rot. Bonds33

About (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 158707479) has the molecular formula C113H189I2N14O29P and a molecular weight of 2494.62 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID158707479
Molecular FormulaC113H189I2N14O29P
Molecular Weight2494.62 g/mol
Exact Mass2493.17
IUPAC Name(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.[2H]P(I)I([2H])C
InChIInChI=1S/C56H91N7O14.C46H74N6O11.C10H19NO4.CH5I2P/c1-18-34(10)45-42(64)29-43(65)76-47(33(8)9)50(68)57-38(26-30(2)3)51(69)63-25-19-20-39(63)52(70)62(16)41(28-36-21-23-37(74-17)24-22-36)54(72)75-35(11)46(49(67)58-45)59-48(66)40(27-31(4)5)61(15)53(71)44(32(6)7)60-55(73)77-56(12,13)14;1-13-28(8)38-36(53)24-37(54)63-40(27(6)7)43(57)48-33(22-26(4)5)44(58)52-20-14-15-34(52)45(59)51(11)35(23-30-16-18-31(61-12)19-17-30)46(60)62-29(9)39(42(56)49-38)50-41(55)32(47-10)21-25(2)3;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;1-3-4-2/h21-24,30-35,38-42,44-47,64H,18-20,25-29H2,1-17H3,(H,57,68)(H,58,67)(H,59,66)(H,60,73);16-19,25-29,32-36,38-40,47,53H,13-15,20-24H2,1-12H3,(H,48,57)(H,49,56)(H,50,55);6-7H,1-5H3,(H,11,14)(H,12,13);3-4H,1H3/t34-,35+,38-,39-,40+,41-,42-,44-,45+,46-,47-;28-,29+,32+,33-,34-,35-,36-,38+,39-,40-;7-;/m000./s1/i;;;3D,4D
InChIKeyIIHIHXTZJNJOBW-IMAVLINRSA-N
XLogP10.67
TPSA566.26 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002494.62
LogP ≤ 510.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 158707479) is (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.[2H]P(I)I([2H])C.
What is the InChIKey of (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is IIHIHXTZJNJOBW-IMAVLINRSA-N. The full InChI is InChI=1S/C56H91N7O14.C46H74N6O11.C10H19NO4.CH5I2P/c1-18-34(10)45-42(64)29-43(65)76-47(33(8)9)50(68)57-38(26-30(2)3)51(69)63-25-19-20-39(63)52(70)62(16)41(28-36-21-23-37(74-17)24-22-36)54(72)75-35(11)46(49(67)58-45)59-48(66)40(27-31(4)5)61(15)53(71)44(32(6)7)60-55(73)77-56(12,13)14;1-13-28(8)38-36(53)24-37(54)63-40(27(6)7)43(57)48-33(22-26(4)5)44(58)52-20-14-15-34(52)45(59)51(11)35(23-30-16-18-31(61-12)19-17-30)46(60)62-29(9)39(42(56)49-38)50-41(55)32(47-10)21-25(2)3;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;1-3-4-2/h21-24,30-35,38-42,44-47,64H,18-20,25-29H2,1-17H3,(H,57,68)(H,58,67)(H,59,66)(H,60,73);16-19,25-29,32-36,38-40,47,53H,13-15,20-24H2,1-12H3,(H,48,57)(H,49,56)(H,50,55);6-7H,1-5H3,(H,11,14)(H,12,13);3-4H,1H3/t34-,35+,38-,39-,40+,41-,42-,44-,45+,46-,47-;28-,29+,32+,33-,34-,35-,36-,38+,39-,40-;7-;/m000./s1/i;;;3D,4D.
What are the key properties of (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 2494.62 g/mol, XLogP of 10.67, 33 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;tert-butyl N-[(2S)-1-[[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio-[deuterio(methyl)-λ3-iodanyl]-iodophosphane;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 158707479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).