(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid

C40H59N7O14 — CID 73350000

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 73350000) has the molecular formula C40H59N7O14 and a molecular weight of 861.95 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid
• PubChem CID: 73350000
• Molecular Formula: C40H59N7O14
• Molecular Weight: 861.95 g/mol
• Exact Mass: 861.41
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=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](C(=O)O)C1CCCCC1)[C@H](C)O
• InChI: InChI=1S/C40H59N7O14/c1-20(2)16-26(45-39(59)32(22(4)48)46-37(57)27(42-23(5)49)17-24-12-8-6-9-13-24)36(56)44-28(18-30(50)51)35(55)41-21(3)34(54)43-29(19-31(52)53)38(58)47-33(40(60)61)25-14-10-7-11-15-25/h6,8-9,12-13,20-22,25-29,32-33,48H,7,10-11,14-19H2,1-5H3,(H,41,55)(H,42,49)(H,43,54)(H,44,56)(H,45,59)(H,46,57)(H,47,58)(H,50,51)(H,52,53)(H,60,61)/t21-,22-,26-,27-,28-,29-,32-,33-/m0/s1
• InChIKey: FNYJNAROXNYTIQ-ZVBMOMSPSA-N
• XLogP: -1.30
• TPSA: 335.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.95
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid (CID 73350000) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=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](C(=O)O)C1CCCCC1)[C@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid?

The InChIKey is FNYJNAROXNYTIQ-ZVBMOMSPSA-N. The full InChI is InChI=1S/C40H59N7O14/c1-20(2)16-26(45-39(59)32(22(4)48)46-37(57)27(42-23(5)49)17-24-12-8-6-9-13-24)36(56)44-28(18-30(50)51)35(55)41-21(3)34(54)43-29(19-31(52)53)38(58)47-33(40(60)61)25-14-10-7-11-15-25/h6,8-9,12-13,20-22,25-29,32-33,48H,7,10-11,14-19H2,1-5H3,(H,41,55)(H,42,49)(H,43,54)(H,44,56)(H,45,59)(H,46,57)(H,47,58)(H,50,51)(H,52,53)(H,60,61)/t21-,22-,26-,27-,28-,29-,32-,33-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 861.95 g/mol, XLogP of -1.30, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73350000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).