(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide

C56H85N5O5S — CID 162649932

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCSCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIInChI=1S/C56H85N5O5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-67-39-37-58-53(63)49(40-44-33-35-46(36-34-44)45-29-24-22-25-30-45)59-54(64)50-41-48(66-47-31-26-23-27-32-47)42-61(50)55(65)51(56(3,4)5)60-52(62)43(2)57-6/h22-27,29-36,43,48-51,57H,7-21,28,37-42H2,1-6H3,(H,58,63)(H,59,64)(H,60,62)/t43-,48-,49-,50-,51+/m0/s1
InChIKeyKYYKNDRZLIFWJI-SUICRGQYSA-N
MW940.39 g/mol
LogP10.68
Rot. Bonds32

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 162649932) has the molecular formula C56H85N5O5S and a molecular weight of 940.39 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID162649932
Molecular FormulaC56H85N5O5S
Molecular Weight940.39 g/mol
Exact Mass939.63
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCSCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIInChI=1S/C56H85N5O5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-67-39-37-58-53(63)49(40-44-33-35-46(36-34-44)45-29-24-22-25-30-45)59-54(64)50-41-48(66-47-31-26-23-27-32-47)42-61(50)55(65)51(56(3,4)5)60-52(62)43(2)57-6/h22-27,29-36,43,48-51,57H,7-21,28,37-42H2,1-6H3,(H,58,63)(H,59,64)(H,60,62)/t43-,48-,49-,50-,51+/m0/s1
InChIKeyKYYKNDRZLIFWJI-SUICRGQYSA-N
XLogP10.68
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.39
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide (CID 162649932) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCCCCSCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is KYYKNDRZLIFWJI-SUICRGQYSA-N. The full InChI is InChI=1S/C56H85N5O5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-67-39-37-58-53(63)49(40-44-33-35-46(36-34-44)45-29-24-22-25-30-45)59-54(64)50-41-48(66-47-31-26-23-27-32-47)42-61(50)55(65)51(56(3,4)5)60-52(62)43(2)57-6/h22-27,29-36,43,48-51,57H,7-21,28,37-42H2,1-6H3,(H,58,63)(H,59,64)(H,60,62)/t43-,48-,49-,50-,51+/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 940.39 g/mol, XLogP of 10.68, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfanylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162649932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).