(2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide

C37H40Cl2N6O3 — CID 162183282

IUPAC(2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide
SMILESNC(=O)[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](N)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40Cl2N6O3/c38-30-15-11-27(12-16-30)25-7-3-23(4-8-25)20-32(40)34(46)22-29(2-1-19-44-37(42)43)36(48)45-33(35(41)47)21-24-5-9-26(10-6-24)28-13-17-31(39)18-14-28/h3-18,29,32-33H,1-2,19-22,40H2,(H2,41,47)(H,45,48)(H4,42,43,44)/t29?,32-,33-/m1/s1
InChIKeyZPICHSUDOCQRTK-ZPACHCIOSA-N
MW687.67 g/mol
LogP5.04
Rot. Bonds16

About (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide

(2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide (PubChem CID 162183282) has the molecular formula C37H40Cl2N6O3 and a molecular weight of 687.67 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide
PubChem CID162183282
Molecular FormulaC37H40Cl2N6O3
Molecular Weight687.67 g/mol
Exact Mass686.25
IUPAC Name(2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide
SMILESNC(=O)[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](N)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40Cl2N6O3/c38-30-15-11-27(12-16-30)25-7-3-23(4-8-25)20-32(40)34(46)22-29(2-1-19-44-37(42)43)36(48)45-33(35(41)47)21-24-5-9-26(10-6-24)28-13-17-31(39)18-14-28/h3-18,29,32-33H,1-2,19-22,40H2,(H2,41,47)(H,45,48)(H4,42,43,44)/t29?,32-,33-/m1/s1
InChIKeyZPICHSUDOCQRTK-ZPACHCIOSA-N
XLogP5.04
TPSA179.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.67
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

(2R,5S)-5-amino-N-[(2S,5R)-5-carbamoyl-1-[4-(3-chlorophenyl)phenyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide
CID 159197473
(2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide
CID 159030703
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 146609585
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-chlorophenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanamide
CID 142225262
2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine
CID 146838374
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]pentanamide
CID 10395274
6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
CID 59450464

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide?
The IUPAC name of (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide (CID 162183282) is (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide.
What is the SMILES notation for (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide?
The canonical SMILES for (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide is NC(=O)[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](N)Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide?
The InChIKey is ZPICHSUDOCQRTK-ZPACHCIOSA-N. The full InChI is InChI=1S/C37H40Cl2N6O3/c38-30-15-11-27(12-16-30)25-7-3-23(4-8-25)20-32(40)34(46)22-29(2-1-19-44-37(42)43)36(48)45-33(35(41)47)21-24-5-9-26(10-6-24)28-13-17-31(39)18-14-28/h3-18,29,32-33H,1-2,19-22,40H2,(H2,41,47)(H,45,48)(H4,42,43,44)/t29?,32-,33-/m1/s1.
What are the key properties of (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide?
(2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide has a molecular weight of 687.67 g/mol, XLogP of 5.04, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide is sourced from PubChem (CID 162183282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).