(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C22H36N10O8 — CID 25124944

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25124944) has the molecular formula C22H36N10O8 and a molecular weight of 568.59 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25124944
• Molecular Formula: C22H36N10O8
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.27
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H36N10O8/c23-12(3-6-17(34)35)18(36)32-15(8-11-9-27-10-29-11)20(38)30-13(4-5-16(24)33)19(37)31-14(21(39)40)2-1-7-28-22(25)26/h9-10,12-15H,1-8,23H2,(H2,24,33)(H,27,29)(H,30,38)(H,31,37)(H,32,36)(H,34,35)(H,39,40)(H4,25,26,28)/t12-,13-,14-,15-/m0/s1
• InChIKey: QISFMGHDMMJOEU-AJNGGQMLSA-N
• XLogP: -4.00
• TPSA: 324.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 25124944) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)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)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is QISFMGHDMMJOEU-AJNGGQMLSA-N. The full InChI is InChI=1S/C22H36N10O8/c23-12(3-6-17(34)35)18(36)32-15(8-11-9-27-10-29-11)20(38)30-13(4-5-16(24)33)19(37)31-14(21(39)40)2-1-7-28-22(25)26/h9-10,12-15H,1-8,23H2,(H2,24,33)(H,27,29)(H,30,38)(H,31,37)(H,32,36)(H,34,35)(H,39,40)(H4,25,26,28)/t12-,13-,14-,15-/m0/s1.

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

(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 568.59 g/mol, XLogP of -4.00, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25124944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).