(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid

C37H51N5O12 — CID 101498686

About (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid (PubChem CID 101498686) has the molecular formula C37H51N5O12 and a molecular weight of 757.84 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 101498686
• Molecular Formula: C37H51N5O12
• Molecular Weight: 757.84 g/mol
• Exact Mass: 757.35
• IUPAC Name: (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)C)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C37H51N5O12/c1-6-20(4)31(37(53)54)41-34(50)26(14-16-29(47)48)38-33(49)25(13-15-28(45)46)39-36(52)32(21(5)43)42-35(51)30(19(2)3)40-27(44)18-22-11-12-23-9-7-8-10-24(23)17-22/h7-12,17,19-21,25-26,30-32,43H,6,13-16,18H2,1-5H3,(H,38,49)(H,39,52)(H,40,44)(H,41,50)(H,42,51)(H,45,46)(H,47,48)(H,53,54)/t20-,21+,25-,26-,30-,31-,32-/m0/s1
• InChIKey: LFBVRGPDYQXZIQ-BDWNHNCVSA-N
• XLogP: 0.70
• TPSA: 277.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.84
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid (CID 101498686) is (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)C)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

The InChIKey is LFBVRGPDYQXZIQ-BDWNHNCVSA-N. The full InChI is InChI=1S/C37H51N5O12/c1-6-20(4)31(37(53)54)41-34(50)26(14-16-29(47)48)38-33(49)25(13-15-28(45)46)39-36(52)32(21(5)43)42-35(51)30(19(2)3)40-27(44)18-22-11-12-23-9-7-8-10-24(23)17-22/h7-12,17,19-21,25-26,30-32,43H,6,13-16,18H2,1-5H3,(H,38,49)(H,39,52)(H,40,44)(H,41,50)(H,42,51)(H,45,46)(H,47,48)(H,53,54)/t20-,21+,25-,26-,30-,31-,32-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid has a molecular weight of 757.84 g/mol, XLogP of 0.70, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 101498686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).