(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C34H55N11O12 — CID 25155959

About (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 25155959) has the molecular formula C34H55N11O12 and a molecular weight of 809.88 g/mol. Its IUPAC name is (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 25155959
• Molecular Formula: C34H55N11O12
• Molecular Weight: 809.88 g/mol
• Exact Mass: 809.40
• IUPAC Name: (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C34H55N11O12/c1-16(2)26(43-32(54)27(17(3)46)44-28(50)19(36)7-4-5-9-35)33(55)45-10-6-8-23(45)31(53)41-21(13-25(48)49)30(52)40-20(12-24(37)47)29(51)42-22(34(56)57)11-18-14-38-15-39-18/h14-17,19-23,26-27,46H,4-13,35-36H2,1-3H3,(H2,37,47)(H,38,39)(H,40,52)(H,41,53)(H,42,51)(H,43,54)(H,44,50)(H,48,49)(H,56,57)/t17-,19+,20+,21+,22+,23+,26+,27+/m1/s1
• InChIKey: SBDMOMUBVSILIY-VTSGOQISSA-N
• XLogP: -4.70
• TPSA: 384.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.88
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 25155959) is (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is SBDMOMUBVSILIY-VTSGOQISSA-N. The full InChI is InChI=1S/C34H55N11O12/c1-16(2)26(43-32(54)27(17(3)46)44-28(50)19(36)7-4-5-9-35)33(55)45-10-6-8-23(45)31(53)41-21(13-25(48)49)30(52)40-20(12-24(37)47)29(51)42-22(34(56)57)11-18-14-38-15-39-18/h14-17,19-23,26-27,46H,4-13,35-36H2,1-3H3,(H2,37,47)(H,38,39)(H,40,52)(H,41,53)(H,42,51)(H,43,54)(H,44,50)(H,48,49)(H,56,57)/t17-,19+,20+,21+,22+,23+,26+,27+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 809.88 g/mol, XLogP of -4.70, 24 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25155959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).