(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide

C43H67N3O6S — CID 158231580

IUPAC(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C43H67N3O6S/c1-11-29(6)41(45(9)43(51)34(28(4)5)24-38(49)30(7)27(2)3)39(52-10)25-40(50)46-20-15-18-36(46)35(26-47)31(8)37(48)23-33(42-44-19-21-53-42)22-32-16-13-12-14-17-32/h12-14,16-17,19,21,27-31,33-36,39,41,47H,11,15,18,20,22-26H2,1-10H3/t29-,30-,31+,33?,34-,35+,36-,39+,41-/m0/s1
InChIKeyKEXVNMOIDDPGEZ-SDWSSLGOSA-N
MW754.09 g/mol
LogP7.47
Rot. Bonds22

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158231580) has the molecular formula C43H67N3O6S and a molecular weight of 754.09 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID158231580
Molecular FormulaC43H67N3O6S
Molecular Weight754.09 g/mol
Exact Mass753.48
IUPAC Name(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C43H67N3O6S/c1-11-29(6)41(45(9)43(51)34(28(4)5)24-38(49)30(7)27(2)3)39(52-10)25-40(50)46-20-15-18-36(46)35(26-47)31(8)37(48)23-33(42-44-19-21-53-42)22-32-16-13-12-14-17-32/h12-14,16-17,19,21,27-31,33-36,39,41,47H,11,15,18,20,22-26H2,1-10H3/t29-,30-,31+,33?,34-,35+,36-,39+,41-/m0/s1
InChIKeyKEXVNMOIDDPGEZ-SDWSSLGOSA-N
XLogP7.47
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.09
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide with MolForge

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Related Compounds

(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 161055428
[1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 157256060
(2S)-5-acetamido-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
CID 157190103
(2S,5S)-5-[6-aminohexanoyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 148598224
[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
CID 158116567
(2S,5S)-5-ethyl-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158826197
(2S,5S)-5-[2-[2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethoxy]ethoxy]ethyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159610625
(2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 58185722
[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
CID 158116568
(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 158013469
(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 161324267
2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 158878863

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide (CID 158231580) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C.
What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is KEXVNMOIDDPGEZ-SDWSSLGOSA-N. The full InChI is InChI=1S/C43H67N3O6S/c1-11-29(6)41(45(9)43(51)34(28(4)5)24-38(49)30(7)27(2)3)39(52-10)25-40(50)46-20-15-18-36(46)35(26-47)31(8)37(48)23-33(42-44-19-21-53-42)22-32-16-13-12-14-17-32/h12-14,16-17,19,21,27-31,33-36,39,41,47H,11,15,18,20,22-26H2,1-10H3/t29-,30-,31+,33?,34-,35+,36-,39+,41-/m0/s1.
What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide?
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 754.09 g/mol, XLogP of 7.47, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 158231580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).