2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

C28H30N2O5S2 — CID 70364915

IUPAC2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)OCc2ccccc2)CSC[C@H]1c1cccs1
InChIInChI=1S/C28H30N2O5S2/c31-26(32)16-30-24(25-12-7-15-37-25)19-36-18-23(27(30)33)29-22(14-13-20-8-3-1-4-9-20)28(34)35-17-21-10-5-2-6-11-21/h1-12,15,22-24,29H,13-14,16-19H2,(H,31,32)/t22-,23-,24-/m0/s1
InChIKeyLFAKGTIMILZFRN-HJOGWXRNSA-N
MW538.69 g/mol
LogP4.15
Rot. Bonds11

About 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (PubChem CID 70364915) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
PubChem CID70364915
Molecular FormulaC28H30N2O5S2
Molecular Weight538.69 g/mol
Exact Mass538.16
IUPAC Name2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)OCc2ccccc2)CSC[C@H]1c1cccs1
InChIInChI=1S/C28H30N2O5S2/c31-26(32)16-30-24(25-12-7-15-37-25)19-36-18-23(27(30)33)29-22(14-13-20-8-3-1-4-9-20)28(34)35-17-21-10-5-2-6-11-21/h1-12,15,22-24,29H,13-14,16-19H2,(H,31,32)/t22-,23-,24-/m0/s1
InChIKeyLFAKGTIMILZFRN-HJOGWXRNSA-N
XLogP4.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 54230584
(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 67868603
ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 67868960
[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate
CID 70364825
2-[3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 67935682
2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 143094631
ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
CID 70456842
2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 11856076
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
CID 67865885

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The IUPAC name of 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (CID 70364915) is 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)OCc2ccccc2)CSC[C@H]1c1cccs1.
What is the InChIKey of 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The InChIKey is LFAKGTIMILZFRN-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c31-26(32)16-30-24(25-12-7-15-37-25)19-36-18-23(27(30)33)29-22(14-13-20-8-3-1-4-9-20)28(34)35-17-21-10-5-2-6-11-21/h1-12,15,22-24,29H,13-14,16-19H2,(H,31,32)/t22-,23-,24-/m0/s1.
What are the key properties of 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid has a molecular weight of 538.69 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is sourced from PubChem (CID 70364915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).