(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide

C42H51N7O4 — CID 10395083

IUPAC(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C42H51N7O4/c1-2-13-35(47-38(50)29-32-21-23-34(24-22-32)33-18-10-5-11-19-33)40(52)48-36(20-12-26-46-42(43)44)41(53)49-37(28-31-16-8-4-9-17-31)39(51)45-27-25-30-14-6-3-7-15-30/h3-11,14-19,21-24,35-37H,2,12-13,20,25-29H2,1H3,(H,45,51)(H,47,50)(H,48,52)(H,49,53)(H4,43,44,46)/t35-,36+,37-/m0/s1
InChIKeySXEFTKQZGBPELU-QOEXFKEZSA-N
MW717.92 g/mol
LogP3.81
Rot. Bonds20

About (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide (PubChem CID 10395083) has the molecular formula C42H51N7O4 and a molecular weight of 717.92 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide
PubChem CID10395083
Molecular FormulaC42H51N7O4
Molecular Weight717.92 g/mol
Exact Mass717.40
IUPAC Name(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C42H51N7O4/c1-2-13-35(47-38(50)29-32-21-23-34(24-22-32)33-18-10-5-11-19-33)40(52)48-36(20-12-26-46-42(43)44)41(53)49-37(28-31-16-8-4-9-17-31)39(51)45-27-25-30-14-6-3-7-15-30/h3-11,14-19,21-24,35-37H,2,12-13,20,25-29H2,1H3,(H,45,51)(H,47,50)(H,48,52)(H,49,53)(H4,43,44,46)/t35-,36+,37-/m0/s1
InChIKeySXEFTKQZGBPELU-QOEXFKEZSA-N
XLogP3.81
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 53.81
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide (CID 10395083) is (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide is CCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?
The InChIKey is SXEFTKQZGBPELU-QOEXFKEZSA-N. The full InChI is InChI=1S/C42H51N7O4/c1-2-13-35(47-38(50)29-32-21-23-34(24-22-32)33-18-10-5-11-19-33)40(52)48-36(20-12-26-46-42(43)44)41(53)49-37(28-31-16-8-4-9-17-31)39(51)45-27-25-30-14-6-3-7-15-30/h3-11,14-19,21-24,35-37H,2,12-13,20,25-29H2,1H3,(H,45,51)(H,47,50)(H,48,52)(H,49,53)(H4,43,44,46)/t35-,36+,37-/m0/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide has a molecular weight of 717.92 g/mol, XLogP of 3.81, 20 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 10395083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).