[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate

C30H36N7O4- — CID 135031540

About [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate

[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate (PubChem CID 135031540) has the molecular formula C30H36N7O4- and a molecular weight of 558.66 g/mol. Its IUPAC name is [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate.

Molecular Properties

• Compound Name: [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate
• PubChem CID: 135031540
• Molecular Formula: C30H36N7O4-
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC([O-])=C1C=CC=C1
• InChI: InChI=1S/C30H37N7O4/c31-26(38)24(18-20-10-3-1-4-11-20)36-28(40)23(16-9-17-34-30(32)33)35-29(41)25(19-21-12-5-2-6-13-21)37-27(39)22-14-7-8-15-22/h1-8,10-15,23-25,37,39H,9,16-19H2,(H2,31,38)(H,35,41)(H,36,40)(H4,32,33,34)/p-1/t23-,24-,25-/m0/s1
• InChIKey: NNIJENWUWILVPL-SDHOMARFSA-M
• XLogP: -0.36
• TPSA: 200.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?

The IUPAC name of [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate (CID 135031540) is [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate.

What is the SMILES notation for [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?

The canonical SMILES for [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC([O-])=C1C=CC=C1.

What is the InChIKey of [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?

The InChIKey is NNIJENWUWILVPL-SDHOMARFSA-M. The full InChI is InChI=1S/C30H37N7O4/c31-26(38)24(18-20-10-3-1-4-11-20)36-28(40)23(16-9-17-34-30(32)33)35-29(41)25(19-21-12-5-2-6-13-21)37-27(39)22-14-7-8-15-22/h1-8,10-15,23-25,37,39H,9,16-19H2,(H2,31,38)(H,35,41)(H,36,40)(H4,32,33,34)/p-1/t23-,24-,25-/m0/s1.

What are the key properties of [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate?

[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate has a molecular weight of 558.66 g/mol, XLogP of -0.36, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-cyclopenta-2,4-dien-1-ylidenemethanolate is sourced from PubChem (CID 135031540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).