CID 159093617

C165H256N16O32S4 — CID 159093617

IUPAC—
SMILESCCO.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)[C@@H](C)CC)n1.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.[3H][3H].[3H][3H]
InChIInChI=1S/C43H66N4O8S.2C41H62N4O8S.C38H56N4O7S.C2H6O.2H2/c1-11-28(5)32(24-36(48)34-20-16-17-21-47(34)42(53)55-43(7,8)9)40(51)46(10)35(27(3)4)25-37(49)39-45-33(26-56-39)38(50)44-31(22-29(6)41(52)54-12-2)23-30-18-14-13-15-19-30;2*1-10-26(4)30(22-34(46)32-18-14-15-19-45(32)40(52)53-41(6,7)8)38(49)44(9)33(25(2)3)23-35(47)37-43-31(24-54-37)36(48)42-29(20-27(5)39(50)51)21-28-16-12-11-13-17-28;1-8-24(4)29(20-33(44)30-16-12-13-17-39-30)37(46)42(7)32(23(2)3)21-34(49-26(6)43)36-41-31(22-50-36)35(45)40-28(18-25(5)38(47)48)19-27-14-10-9-11-15-27;1-2-3;;/h13-15,18-19,26-29,31-32,34-35,37,49H,11-12,16-17,20-25H2,1-10H3,(H,44,50);2*11-13,16-17,24-27,29-30,32-33,35,47H,10,14-15,18-23H2,1-9H3,(H,42,48)(H,50,51);9-11,14-15,22-25,28-30,32,34,39H,8,12-13,16-21H2,1-7H3,(H,40,45)(H,47,48);3H,2H2,1H3;2*1H/t28-,29-,31+,32-,34+,35+,37+;2*26-,27-,29+,30-,32+,33+,35+;24-,25-,28+,29-,30+,32+,34+;;;/m0000.../s1/i;;;;;2*1+2T
InChIKeyKCJNENJUOYGMLT-DYSWTIFXSA-N
MW3112.24 g/mol
LogP27.54
Rot. Bonds74

About CID 159093617

CID 159093617 (PubChem CID 159093617) has the molecular formula C165H256N16O32S4 and a molecular weight of 3112.24 g/mol.

Molecular Properties

Compound NameCID 159093617
PubChem CID159093617
Molecular FormulaC165H256N16O32S4
Molecular Weight3112.24 g/mol
Exact Mass3109.81
IUPAC Name—
SMILESCCO.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)[C@@H](C)CC)n1.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.[3H][3H].[3H][3H]
InChIInChI=1S/C43H66N4O8S.2C41H62N4O8S.C38H56N4O7S.C2H6O.2H2/c1-11-28(5)32(24-36(48)34-20-16-17-21-47(34)42(53)55-43(7,8)9)40(51)46(10)35(27(3)4)25-37(49)39-45-33(26-56-39)38(50)44-31(22-29(6)41(52)54-12-2)23-30-18-14-13-15-19-30;2*1-10-26(4)30(22-34(46)32-18-14-15-19-45(32)40(52)53-41(6,7)8)38(49)44(9)33(25(2)3)23-35(47)37-43-31(24-54-37)36(48)42-29(20-27(5)39(50)51)21-28-16-12-11-13-17-28;1-8-24(4)29(20-33(44)30-16-12-13-17-39-30)37(46)42(7)32(23(2)3)21-34(49-26(6)43)36-41-31(22-50-36)35(45)40-28(18-25(5)38(47)48)19-27-14-10-9-11-15-27;1-2-3;;/h13-15,18-19,26-29,31-32,34-35,37,49H,11-12,16-17,20-25H2,1-10H3,(H,44,50);2*11-13,16-17,24-27,29-30,32-33,35,47H,10,14-15,18-23H2,1-9H3,(H,42,48)(H,50,51);9-11,14-15,22-25,28-30,32,34,39H,8,12-13,16-21H2,1-7H3,(H,40,45)(H,47,48);3H,2H2,1H3;2*1H/t28-,29-,31+,32-,34+,35+,37+;2*26-,27-,29+,30-,32+,33+,35+;24-,25-,28+,29-,30+,32+,34+;;;/m0000.../s1/i;;;;;2*1+2T
InChIKeyKCJNENJUOYGMLT-DYSWTIFXSA-N
XLogP27.54
TPSA663.55 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds74
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003112.24
LogP ≤ 527.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

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Related Compounds

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 158927688
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134540309
4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 160665504
methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 158925974
ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 158585217
4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 58391113
methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 58391082
[(1R,3R)-1-[4-[[(2R,4S)-5-hydroxy-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate
CID 158886763
(2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 158630233
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895

Frequently Asked Questions

What is the IUPAC name of CID 159093617?
The IUPAC name of CID 159093617 (CID 159093617) is not available.
What is the SMILES notation for CID 159093617?
The canonical SMILES for CID 159093617 is CCO.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)[C@@H](C)CC)n1.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.[3H][3H].[3H][3H].
What is the InChIKey of CID 159093617?
The InChIKey is KCJNENJUOYGMLT-DYSWTIFXSA-N. The full InChI is InChI=1S/C43H66N4O8S.2C41H62N4O8S.C38H56N4O7S.C2H6O.2H2/c1-11-28(5)32(24-36(48)34-20-16-17-21-47(34)42(53)55-43(7,8)9)40(51)46(10)35(27(3)4)25-37(49)39-45-33(26-56-39)38(50)44-31(22-29(6)41(52)54-12-2)23-30-18-14-13-15-19-30;2*1-10-26(4)30(22-34(46)32-18-14-15-19-45(32)40(52)53-41(6,7)8)38(49)44(9)33(25(2)3)23-35(47)37-43-31(24-54-37)36(48)42-29(20-27(5)39(50)51)21-28-16-12-11-13-17-28;1-8-24(4)29(20-33(44)30-16-12-13-17-39-30)37(46)42(7)32(23(2)3)21-34(49-26(6)43)36-41-31(22-50-36)35(45)40-28(18-25(5)38(47)48)19-27-14-10-9-11-15-27;1-2-3;;/h13-15,18-19,26-29,31-32,34-35,37,49H,11-12,16-17,20-25H2,1-10H3,(H,44,50);2*11-13,16-17,24-27,29-30,32-33,35,47H,10,14-15,18-23H2,1-9H3,(H,42,48)(H,50,51);9-11,14-15,22-25,28-30,32,34,39H,8,12-13,16-21H2,1-7H3,(H,40,45)(H,47,48);3H,2H2,1H3;2*1H/t28-,29-,31+,32-,34+,35+,37+;2*26-,27-,29+,30-,32+,33+,35+;24-,25-,28+,29-,30+,32+,34+;;;/m0000.../s1/i;;;;;2*1+2T.
What are the key properties of CID 159093617?
CID 159093617 has a molecular weight of 3112.24 g/mol, XLogP of 27.54, 74 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159093617 is sourced from PubChem (CID 159093617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).