N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide

C30H38N2O6S2 — CID 71592952

IUPACN-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide
SMILESCCCC(=O)CCC(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H38N2O6S2/c1-3-8-24(33)13-19-30(35)31-28(18-12-23-9-5-4-6-10-23)29(34)22-32(21-26-11-7-20-39-26)40(36,37)27-16-14-25(38-2)15-17-27/h4-7,9-11,14-17,20,28-29,34H,3,8,12-13,18-19,21-22H2,1-2H3,(H,31,35)/t28-,29+/m0/s1
InChIKeyYEDPRNLJTGCYAM-URLMMPGGSA-N
MW586.78 g/mol
LogP4.58
Rot. Bonds17

About N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide

N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide (PubChem CID 71592952) has the molecular formula C30H38N2O6S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide
PubChem CID71592952
Molecular FormulaC30H38N2O6S2
Molecular Weight586.78 g/mol
Exact Mass586.22
IUPAC NameN-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide
SMILESCCCC(=O)CCC(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H38N2O6S2/c1-3-8-24(33)13-19-30(35)31-28(18-12-23-9-5-4-6-10-23)29(34)22-32(21-26-11-7-20-39-26)40(36,37)27-16-14-25(38-2)15-17-27/h4-7,9-11,14-17,20,28-29,34H,3,8,12-13,18-19,21-22H2,1-2H3,(H,31,35)/t28-,29+/m0/s1
InChIKeyYEDPRNLJTGCYAM-URLMMPGGSA-N
XLogP4.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.78
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide
CID 163749318
benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118309917
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3980302
N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide
CID 70317472
3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide
CID 163576311
3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
CID 164627367
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649754
benzyl-[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 66891819
N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58359231
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 27209685
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide?
The IUPAC name of N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide (CID 71592952) is N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide.
What is the SMILES notation for N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide?
The canonical SMILES for N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide is CCCC(=O)CCC(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide?
The InChIKey is YEDPRNLJTGCYAM-URLMMPGGSA-N. The full InChI is InChI=1S/C30H38N2O6S2/c1-3-8-24(33)13-19-30(35)31-28(18-12-23-9-5-4-6-10-23)29(34)22-32(21-26-11-7-20-39-26)40(36,37)27-16-14-25(38-2)15-17-27/h4-7,9-11,14-17,20,28-29,34H,3,8,12-13,18-19,21-22H2,1-2H3,(H,31,35)/t28-,29+/m0/s1.
What are the key properties of N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide?
N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide has a molecular weight of 586.78 g/mol, XLogP of 4.58, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide is sourced from PubChem (CID 71592952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).