(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid

C33H35NO9S — CID 161010114

About (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid

(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid (PubChem CID 161010114) has the molecular formula C33H35NO9S and a molecular weight of 621.71 g/mol. Its IUPAC name is (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid
• PubChem CID: 161010114
• Molecular Formula: C33H35NO9S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.20
• IUPAC Name: (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid
• SMILES: CC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1
• InChI: InChI=1S/C33H35NO9S/c1-20(35)24(11-13-30(37)38)16-28(36)27(12-14-31(39)40)34-33(43)25(18-32(41)42)15-21-7-9-23(10-8-21)29-17-26(19-44-29)22-5-3-2-4-6-22/h2-10,17,19,24-25,27H,11-16,18H2,1H3,(H,34,43)(H,37,38)(H,39,40)(H,41,42)/t24?,25-,27-/m0/s1
• InChIKey: OQTRYSDVQRMZGU-XICMLOBYSA-N
• XLogP: 5.09
• TPSA: 175.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid?

The IUPAC name of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid (CID 161010114) is (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid.

What is the SMILES notation for (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid?

The canonical SMILES for (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid is CC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1.

What is the InChIKey of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid?

The InChIKey is OQTRYSDVQRMZGU-XICMLOBYSA-N. The full InChI is InChI=1S/C33H35NO9S/c1-20(35)24(11-13-30(37)38)16-28(36)27(12-14-31(39)40)34-33(43)25(18-32(41)42)15-21-7-9-23(10-8-21)29-17-26(19-44-29)22-5-3-2-4-6-22/h2-10,17,19,24-25,27H,11-16,18H2,1H3,(H,34,43)(H,37,38)(H,39,40)(H,41,42)/t24?,25-,27-/m0/s1.

What are the key properties of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid?

(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 621.71 g/mol, XLogP of 5.09, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 161010114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).