(2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

C33H50N10O4 — CID 46191002

IUPAC(2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H50N10O4/c1-21(2)28(43-31(46)26(12-8-18-39-33(37)38)41-27(44)19-22-9-4-3-5-10-22)32(47)42-25(11-6-7-17-34)30(45)40-20-23-13-15-24(16-14-23)29(35)36/h3-5,9-10,13-16,21,25-26,28H,6-8,11-12,17-20,34H2,1-2H3,(H3,35,36)(H,40,45)(H,41,44)(H,42,47)(H,43,46)(H4,37,38,39)/t25-,26-,28-/m0/s1
InChIKeyUHILVQSDCZPVAG-NSVAZKTRSA-N
MW650.83 g/mol
LogP0.12
Rot. Bonds20

About (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

(2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide (PubChem CID 46191002) has the molecular formula C33H50N10O4 and a molecular weight of 650.83 g/mol. Its IUPAC name is (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
PubChem CID46191002
Molecular FormulaC33H50N10O4
Molecular Weight650.83 g/mol
Exact Mass650.40
IUPAC Name(2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H50N10O4/c1-21(2)28(43-31(46)26(12-8-18-39-33(37)38)41-27(44)19-22-9-4-3-5-10-22)32(47)42-25(11-6-7-17-34)30(45)40-20-23-13-15-24(16-14-23)29(35)36/h3-5,9-10,13-16,21,25-26,28H,6-8,11-12,17-20,34H2,1-2H3,(H3,35,36)(H,40,45)(H,41,44)(H,42,47)(H,43,46)(H4,37,38,39)/t25-,26-,28-/m0/s1
InChIKeyUHILVQSDCZPVAG-NSVAZKTRSA-N
XLogP0.12
TPSA256.69 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 50.12
H-Bond Donors ≤ 59
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)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide (CID 46191002) is (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
The InChIKey is UHILVQSDCZPVAG-NSVAZKTRSA-N. The full InChI is InChI=1S/C33H50N10O4/c1-21(2)28(43-31(46)26(12-8-18-39-33(37)38)41-27(44)19-22-9-4-3-5-10-22)32(47)42-25(11-6-7-17-34)30(45)40-20-23-13-15-24(16-14-23)29(35)36/h3-5,9-10,13-16,21,25-26,28H,6-8,11-12,17-20,34H2,1-2H3,(H3,35,36)(H,40,45)(H,41,44)(H,42,47)(H,43,46)(H4,37,38,39)/t25-,26-,28-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
(2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide has a molecular weight of 650.83 g/mol, XLogP of 0.12, 20 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide is sourced from PubChem (CID 46191002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).