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

C51H60N8O5S — CID 90663406

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide
SMILESCSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C51H60N8O5S/c1-65-35-45(56-46(60)34-39-26-28-41(29-27-39)40-23-12-5-13-24-40)50(64)57-42(25-15-31-55-51(52)53)48(62)59-44(33-38-20-10-4-11-21-38)49(63)58-43(32-37-18-8-3-9-19-37)47(61)54-30-14-22-36-16-6-2-7-17-36/h2-13,16-21,23-24,26-29,42-45H,14-15,22,25,30-35H2,1H3,(H,54,61)(H,56,60)(H,57,64)(H,58,63)(H,59,62)(H4,52,53,55)/t42-,43+,44+,45-/m1/s1
InChIKeyRVZQSASJHSEWSL-JXXXVXAQSA-N
MW897.16 g/mol
LogP4.49
Rot. Bonds25

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

(2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide (PubChem CID 90663406) has the molecular formula C51H60N8O5S and a molecular weight of 897.16 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide
PubChem CID90663406
Molecular FormulaC51H60N8O5S
Molecular Weight897.16 g/mol
Exact Mass896.44
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide
SMILESCSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C51H60N8O5S/c1-65-35-45(56-46(60)34-39-26-28-41(29-27-39)40-23-12-5-13-24-40)50(64)57-42(25-15-31-55-51(52)53)48(62)59-44(33-38-20-10-4-11-21-38)49(63)58-43(32-37-18-8-3-9-19-37)47(61)54-30-14-22-36-16-6-2-7-17-36/h2-13,16-21,23-24,26-29,42-45H,14-15,22,25,30-35H2,1H3,(H,54,61)(H,56,60)(H,57,64)(H,58,63)(H,59,62)(H4,52,53,55)/t42-,43+,44+,45-/m1/s1
InChIKeyRVZQSASJHSEWSL-JXXXVXAQSA-N
XLogP4.49
TPSA209.90 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.16
LogP ≤ 54.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide (CID 90663406) is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide is CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide?
The InChIKey is RVZQSASJHSEWSL-JXXXVXAQSA-N. The full InChI is InChI=1S/C51H60N8O5S/c1-65-35-45(56-46(60)34-39-26-28-41(29-27-39)40-23-12-5-13-24-40)50(64)57-42(25-15-31-55-51(52)53)48(62)59-44(33-38-20-10-4-11-21-38)49(63)58-43(32-37-18-8-3-9-19-37)47(61)54-30-14-22-36-16-6-2-7-17-36/h2-13,16-21,23-24,26-29,42-45H,14-15,22,25,30-35H2,1H3,(H,54,61)(H,56,60)(H,57,64)(H,58,63)(H,59,62)(H4,52,53,55)/t42-,43+,44+,45-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide has a molecular weight of 897.16 g/mol, XLogP of 4.49, 25 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 90663406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).