(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C25H33N7O6 — CID 71566651

About (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 71566651) has the molecular formula C25H33N7O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 71566651
• Molecular Formula: C25H33N7O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.25
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
• InChI: InChI=1S/C25H33N7O6/c1-25(2,3)38-24(36)32-18(11-14-12-29-16-8-5-4-7-15(14)16)21-31-19(13-37-21)20(33)30-17(22(34)35)9-6-10-28-23(26)27/h4-5,7-8,12-13,17-18,29H,6,9-11H2,1-3H3,(H,30,33)(H,32,36)(H,34,35)(H4,26,27,28)/t17-,18-/m0/s1
• InChIKey: WYFXGBCRJAMZPG-ROUUACIJSA-N
• XLogP: 2.20
• TPSA: 210.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 71566651) is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is WYFXGBCRJAMZPG-ROUUACIJSA-N. The full InChI is InChI=1S/C25H33N7O6/c1-25(2,3)38-24(36)32-18(11-14-12-29-16-8-5-4-7-15(14)16)21-31-19(13-37-21)20(33)30-17(22(34)35)9-6-10-28-23(26)27/h4-5,7-8,12-13,17-18,29H,6,9-11H2,1-3H3,(H,30,33)(H,32,36)(H,34,35)(H4,26,27,28)/t17-,18-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 527.58 g/mol, XLogP of 2.20, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71566651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).