1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide

C35H42ClN9O4 — CID 71575539

IUPAC1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cccc(Oc3ccccc3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClN9O4/c1-22(2)19-30(32(46)40-21-24-9-7-12-28(20-24)49-27-10-5-4-6-11-27)43-33(47)29(13-8-18-39-35(37)38)42-34(48)31-41-23(3)45(44-31)26-16-14-25(36)15-17-26/h4-7,9-12,14-17,20,22,29-30H,8,13,18-19,21H2,1-3H3,(H,40,46)(H,42,48)(H,43,47)(H4,37,38,39)/t29-,30-/m0/s1
InChIKeyUWETWBRHQBJKDJ-KYJUHHDHSA-N
MW688.23 g/mol
LogP4.02
Rot. Bonds16

About 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 71575539) has the molecular formula C35H42ClN9O4 and a molecular weight of 688.23 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID71575539
Molecular FormulaC35H42ClN9O4
Molecular Weight688.23 g/mol
Exact Mass687.30
IUPAC Name1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cccc(Oc3ccccc3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClN9O4/c1-22(2)19-30(32(46)40-21-24-9-7-12-28(20-24)49-27-10-5-4-6-11-27)43-33(47)29(13-8-18-39-35(37)38)42-34(48)31-41-23(3)45(44-31)26-16-14-25(36)15-17-26/h4-7,9-12,14-17,20,22,29-30H,8,13,18-19,21H2,1-3H3,(H,40,46)(H,42,48)(H,43,47)(H4,37,38,39)/t29-,30-/m0/s1
InChIKeyUWETWBRHQBJKDJ-KYJUHHDHSA-N
XLogP4.02
TPSA191.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.23
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 71575539) is 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cccc(Oc3ccccc3)c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is UWETWBRHQBJKDJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H42ClN9O4/c1-22(2)19-30(32(46)40-21-24-9-7-12-28(20-24)49-27-10-5-4-6-11-27)43-33(47)29(13-8-18-39-35(37)38)42-34(48)31-41-23(3)45(44-31)26-16-14-25(36)15-17-26/h4-7,9-12,14-17,20,22,29-30H,8,13,18-19,21H2,1-3H3,(H,40,46)(H,42,48)(H,43,47)(H4,37,38,39)/t29-,30-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 688.23 g/mol, XLogP of 4.02, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[(3-phenoxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71575539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).