(2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide

C34H52N12O4 — CID 46191365

IUPAC(2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)[C@@H](C)CC)cc1
InChIInChI=1S/C34H52N12O4/c1-3-21(2)28(46-31(49)26(12-8-18-42-34(39)40)44-27(47)19-22-9-5-4-6-10-22)32(50)45-25(11-7-17-41-33(37)38)30(48)43-20-23-13-15-24(16-14-23)29(35)36/h4-6,9-10,13-16,21,25-26,28H,3,7-8,11-12,17-20H2,1-2H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t21-,25-,26-,28-/m0/s1
InChIKeyDNOSLNJJOBIUGW-URJGTLOMSA-N
MW692.87 g/mol
LogP-0.56
Rot. Bonds21

About (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide

(2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide (PubChem CID 46191365) has the molecular formula C34H52N12O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide
PubChem CID46191365
Molecular FormulaC34H52N12O4
Molecular Weight692.87 g/mol
Exact Mass692.42
IUPAC Name(2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)[C@@H](C)CC)cc1
InChIInChI=1S/C34H52N12O4/c1-3-21(2)28(46-31(49)26(12-8-18-42-34(39)40)44-27(47)19-22-9-5-4-6-10-22)32(50)45-25(11-7-17-41-33(37)38)30(48)43-20-23-13-15-24(16-14-23)29(35)36/h4-6,9-10,13-16,21,25-26,28H,3,7-8,11-12,17-20H2,1-2H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t21-,25-,26-,28-/m0/s1
InChIKeyDNOSLNJJOBIUGW-URJGTLOMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide (CID 46191365) is (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)[C@@H](C)CC)cc1.
What is the InChIKey of (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide?
The InChIKey is DNOSLNJJOBIUGW-URJGTLOMSA-N. The full InChI is InChI=1S/C34H52N12O4/c1-3-21(2)28(46-31(49)26(12-8-18-42-34(39)40)44-27(47)19-22-9-5-4-6-10-22)32(50)45-25(11-7-17-41-33(37)38)30(48)43-20-23-13-15-24(16-14-23)29(35)36/h4-6,9-10,13-16,21,25-26,28H,3,7-8,11-12,17-20H2,1-2H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t21-,25-,26-,28-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide?
(2S,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-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,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 46191365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).