(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide

C34H52N12O4 — CID 56680566

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C34H52N12O4/c1-21(2)28(45-30(48)25(11-7-17-41-33(37)38)44-27(47)19-22-9-5-4-6-10-22)32(50)46(3)26(12-8-18-42-34(39)40)31(49)43-20-23-13-15-24(16-14-23)29(35)36/h4-6,9-10,13-16,21,25-26,28H,7-8,11-12,17-20H2,1-3H3,(H3,35,36)(H,43,49)(H,44,47)(H,45,48)(H4,37,38,41)(H4,39,40,42)/t25-,26-,28-/m0/s1
InChIKeyKAIAEKKJOOHUNI-NSVAZKTRSA-N
MW692.87 g/mol
LogP-0.61
Rot. Bonds20

About (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide

(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide (PubChem CID 56680566) has the molecular formula C34H52N12O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
PubChem CID56680566
Molecular FormulaC34H52N12O4
Molecular Weight692.87 g/mol
Exact Mass692.42
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C34H52N12O4/c1-21(2)28(45-30(48)25(11-7-17-41-33(37)38)44-27(47)19-22-9-5-4-6-10-22)32(50)46(3)26(12-8-18-42-34(39)40)31(49)43-20-23-13-15-24(16-14-23)29(35)36/h4-6,9-10,13-16,21,25-26,28H,7-8,11-12,17-20H2,1-3H3,(H3,35,36)(H,43,49)(H,44,47)(H,45,48)(H4,37,38,41)(H4,39,40,42)/t25-,26-,28-/m0/s1
InChIKeyKAIAEKKJOOHUNI-NSVAZKTRSA-N
XLogP-0.61
TPSA286.28 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 5-0.61
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)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide (CID 56680566) is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?
The InChIKey is KAIAEKKJOOHUNI-NSVAZKTRSA-N. The full InChI is InChI=1S/C34H52N12O4/c1-21(2)28(45-30(48)25(11-7-17-41-33(37)38)44-27(47)19-22-9-5-4-6-10-22)32(50)46(3)26(12-8-18-42-34(39)40)31(49)43-20-23-13-15-24(16-14-23)29(35)36/h4-6,9-10,13-16,21,25-26,28H,7-8,11-12,17-20H2,1-3H3,(H3,35,36)(H,43,49)(H,44,47)(H,45,48)(H4,37,38,41)(H4,39,40,42)/t25-,26-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide has a molecular weight of 692.87 g/mol, XLogP of -0.61, 20 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide is sourced from PubChem (CID 56680566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).