(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

C44H54ClN9O4 — CID 159197473

IUPAC(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
SMILESNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H54ClN9O4/c45-36-12-4-9-33(25-36)32-19-15-29(16-20-32)24-38(40(56)26-34(41(47)57)10-5-21-52-43(48)49)54-42(58)35(11-6-22-53-44(50)51)27-39(55)37(46)23-28-13-17-31(18-14-28)30-7-2-1-3-8-30/h1-4,7-9,12-20,25,34-35,37-38H,5-6,10-11,21-24,26-27,46H2,(H2,47,57)(H,54,58)(H4,48,49,52)(H4,50,51,53)/t34-,35-,37+,38+/m1/s1
InChIKeyKOVSGIWDIRMXCJ-PASMDFPHSA-N
MW808.43 g/mol
LogP4.01
Rot. Bonds23

About (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

(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 (PubChem CID 159197473) has the molecular formula C44H54ClN9O4 and a molecular weight of 808.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159197473
Molecular FormulaC44H54ClN9O4
Molecular Weight808.43 g/mol
Exact Mass807.40
IUPAC Name(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
SMILESNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H54ClN9O4/c45-36-12-4-9-33(25-36)32-19-15-29(16-20-32)24-38(40(56)26-34(41(47)57)10-5-21-52-43(48)49)54-42(58)35(11-6-22-53-44(50)51)27-39(55)37(46)23-28-13-17-31(18-14-28)30-7-2-1-3-8-30/h1-4,7-9,12-20,25,34-35,37-38H,5-6,10-11,21-24,26-27,46H2,(H2,47,57)(H,54,58)(H4,48,49,52)(H4,50,51,53)/t34-,35-,37+,38+/m1/s1
InChIKeyKOVSGIWDIRMXCJ-PASMDFPHSA-N
XLogP4.01
TPSA261.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.43
LogP ≤ 54.01
H-Bond Donors ≤ 57
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(2S,5S)-5-amino-N-[(2S)-6-amino-5-(methylaminomethyl)-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(4-hydroxy-2,6-dimethylphenyl)-4-oxohexanamide;1-(2-methylphenyl)ethanone
CID 158150306
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-chlorobenzamide
CID 10278299
(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
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
(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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 56959877
4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 73229514

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is KOVSGIWDIRMXCJ-PASMDFPHSA-N. The full InChI is InChI=1S/C44H54ClN9O4/c45-36-12-4-9-33(25-36)32-19-15-29(16-20-32)24-38(40(56)26-34(41(47)57)10-5-21-52-43(48)49)54-42(58)35(11-6-22-53-44(50)51)27-39(55)37(46)23-28-13-17-31(18-14-28)30-7-2-1-3-8-30/h1-4,7-9,12-20,25,34-35,37-38H,5-6,10-11,21-24,26-27,46H2,(H2,47,57)(H,54,58)(H4,48,49,52)(H4,50,51,53)/t34-,35-,37+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 808.43 g/mol, XLogP of 4.01, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159197473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).