4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid

C34H47N7O16 — CID 12968378

About 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid

4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid (PubChem CID 12968378) has the molecular formula C34H47N7O16 and a molecular weight of 809.78 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid
• PubChem CID: 12968378
• Molecular Formula: C34H47N7O16
• Molecular Weight: 809.78 g/mol
• Exact Mass: 809.31
• IUPAC Name: 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(=O)O)c(O)c1)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C34H47N7O16/c1-14(2)9-20(28(35)50)39-32(54)21(10-17-5-6-18(34(56)57)24(43)11-17)41-30(52)19(7-8-25(44)45)38-33(55)23(13-27(48)49)40-29(51)15(3)36-31(53)22(12-26(46)47)37-16(4)42/h5-6,11,14-15,19-23,43H,7-10,12-13H2,1-4H3,(H2,35,50)(H,36,53)(H,37,42)(H,38,55)(H,39,54)(H,40,51)(H,41,52)(H,44,45)(H,46,47)(H,48,49)(H,56,57)/t15-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: SJOSPZYFQVXLDM-XVNXDBTMSA-N
• XLogP: -3.07
• TPSA: 387.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.78
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid (CID 12968378) is 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(=O)O)c(O)c1)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid?

The InChIKey is SJOSPZYFQVXLDM-XVNXDBTMSA-N. The full InChI is InChI=1S/C34H47N7O16/c1-14(2)9-20(28(35)50)39-32(54)21(10-17-5-6-18(34(56)57)24(43)11-17)41-30(52)19(7-8-25(44)45)38-33(55)23(13-27(48)49)40-29(51)15(3)36-31(53)22(12-26(46)47)37-16(4)42/h5-6,11,14-15,19-23,43H,7-10,12-13H2,1-4H3,(H2,35,50)(H,36,53)(H,37,42)(H,38,55)(H,39,54)(H,40,51)(H,41,52)(H,44,45)(H,46,47)(H,48,49)(H,56,57)/t15-,19-,20-,21-,22-,23-/m0/s1.

What are the key properties of 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid?

4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid has a molecular weight of 809.78 g/mol, XLogP of -3.07, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 12968378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).