(4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C27H40N8O8 — CID 154573206

About (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 154573206) has the molecular formula C27H40N8O8 and a molecular weight of 604.67 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 154573206
• Molecular Formula: C27H40N8O8
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.30
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H40N8O8/c1-14(36)11-20(24(40)33-19(26(42)43)7-4-10-31-27(29)30)35-25(41)21(34-23(39)17(28)8-9-22(37)38)12-15-13-32-18-6-3-2-5-16(15)18/h2-3,5-6,13-14,17,19-21,32,36H,4,7-12,28H2,1H3,(H,33,40)(H,34,39)(H,35,41)(H,37,38)(H,42,43)(H4,29,30,31)/t14-,17+,19+,20+,21+/m1/s1
• InChIKey: MTJLMYIVWHQCBQ-KUJASMOPSA-N
• XLogP: -1.73
• TPSA: 288.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 154573206) is (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@@H](O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MTJLMYIVWHQCBQ-KUJASMOPSA-N. The full InChI is InChI=1S/C27H40N8O8/c1-14(36)11-20(24(40)33-19(26(42)43)7-4-10-31-27(29)30)35-25(41)21(34-23(39)17(28)8-9-22(37)38)12-15-13-32-18-6-3-2-5-16(15)18/h2-3,5-6,13-14,17,19-21,32,36H,4,7-12,28H2,1H3,(H,33,40)(H,34,39)(H,35,41)(H,37,38)(H,42,43)(H4,29,30,31)/t14-,17+,19+,20+,21+/m1/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 604.67 g/mol, XLogP of -1.73, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S,4R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-hydroxy-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154573206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).