(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide

C34H52N12O4 — CID 46191433

IUPAC(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C34H52N12O4/c1-21(2)18-27(46-31(49)26(11-7-17-42-34(39)40)44-28(47)19-22-8-4-3-5-9-22)32(50)45-25(10-6-16-41-33(37)38)30(48)43-20-23-12-14-24(15-13-23)29(35)36/h3-5,8-9,12-15,21,25-27H,6-7,10-11,16-20H2,1-2H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t25-,26-,27-/m0/s1
InChIKeyCQNSCQPENMAOOH-QKDODKLFSA-N
MW692.87 g/mol
LogP-0.56
Rot. Bonds21

About (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide (PubChem CID 46191433) has the molecular formula C34H52N12O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide
PubChem CID46191433
Molecular FormulaC34H52N12O4
Molecular Weight692.87 g/mol
Exact Mass692.42
IUPAC Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C34H52N12O4/c1-21(2)18-27(46-31(49)26(11-7-17-42-34(39)40)44-28(47)19-22-8-4-3-5-9-22)32(50)45-25(10-6-16-41-33(37)38)30(48)43-20-23-12-14-24(15-13-23)29(35)36/h3-5,8-9,12-15,21,25-27H,6-7,10-11,16-20H2,1-2H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t25-,26-,27-/m0/s1
InChIKeyCQNSCQPENMAOOH-QKDODKLFSA-N
XLogP-0.56
TPSA295.07 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 5-0.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

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'}

Analyze (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide (CID 46191433) is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?
The InChIKey is CQNSCQPENMAOOH-QKDODKLFSA-N. The full InChI is InChI=1S/C34H52N12O4/c1-21(2)18-27(46-31(49)26(11-7-17-42-34(39)40)44-28(47)19-22-8-4-3-5-9-22)32(50)45-25(10-6-16-41-33(37)38)30(48)43-20-23-12-14-24(15-13-23)29(35)36/h3-5,8-9,12-15,21,25-27H,6-7,10-11,16-20H2,1-2H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide has a molecular weight of 692.87 g/mol, XLogP of -0.56, 21 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 46191433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).