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

C48H55N7O5S — CID 10259940

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide
SMILESCOc1ccc(CSC[C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C48H55N7O5S/c1-60-40-25-21-37(22-26-40)32-61-33-43(53-44(56)31-36-19-23-39(24-20-36)38-16-9-4-10-17-38)47(59)54-41(18-11-28-52-48(49)50)46(58)55-42(30-35-14-7-3-8-15-35)45(57)51-29-27-34-12-5-2-6-13-34/h2-10,12-17,19-26,41-43H,11,18,27-33H2,1H3,(H,51,57)(H,53,56)(H,54,59)(H,55,58)(H4,49,50,52)/t41-,42+,43+/m1/s1
InChIKeyFOKUQYOQJZRZPH-PYHIYFCPSA-N
MW842.08 g/mol
LogP4.95
Rot. Bonds23

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

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide (PubChem CID 10259940) has the molecular formula C48H55N7O5S and a molecular weight of 842.08 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide
PubChem CID10259940
Molecular FormulaC48H55N7O5S
Molecular Weight842.08 g/mol
Exact Mass841.40
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide
SMILESCOc1ccc(CSC[C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C48H55N7O5S/c1-60-40-25-21-37(22-26-40)32-61-33-43(53-44(56)31-36-19-23-39(24-20-36)38-16-9-4-10-17-38)47(59)54-41(18-11-28-52-48(49)50)46(58)55-42(30-35-14-7-3-8-15-35)45(57)51-29-27-34-12-5-2-6-13-34/h2-10,12-17,19-26,41-43H,11,18,27-33H2,1H3,(H,51,57)(H,53,56)(H,54,59)(H,55,58)(H4,49,50,52)/t41-,42+,43+/m1/s1
InChIKeyFOKUQYOQJZRZPH-PYHIYFCPSA-N
XLogP4.95
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.08
LogP ≤ 54.95
H-Bond Donors ≤ 56
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 (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide (CID 10259940) is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide is COc1ccc(CSC[C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
The InChIKey is FOKUQYOQJZRZPH-PYHIYFCPSA-N. The full InChI is InChI=1S/C48H55N7O5S/c1-60-40-25-21-37(22-26-40)32-61-33-43(53-44(56)31-36-19-23-39(24-20-36)38-16-9-4-10-17-38)47(59)54-41(18-11-28-52-48(49)50)46(58)55-42(30-35-14-7-3-8-15-35)45(57)51-29-27-34-12-5-2-6-13-34/h2-10,12-17,19-26,41-43H,11,18,27-33H2,1H3,(H,51,57)(H,53,56)(H,54,59)(H,55,58)(H4,49,50,52)/t41-,42+,43+/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide has a molecular weight of 842.08 g/mol, XLogP of 4.95, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 10259940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).