(2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid

C34H57N7O13 — CID 11308746

About (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 11308746) has the molecular formula C34H57N7O13 and a molecular weight of 771.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid
• PubChem CID: 11308746
• Molecular Formula: C34H57N7O13
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.40
• IUPAC Name: (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1
• InChIKey: NGIXWTSVKCQVKA-GFZHAUIISA-N
• XLogP: -2.07
• TPSA: 346.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid (CID 11308746) is (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid?

The InChIKey is NGIXWTSVKCQVKA-GFZHAUIISA-N. The full InChI is InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 771.87 g/mol, XLogP of -2.07, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 11308746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).