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

C56H85N5O7S — CID 162653744

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)CCNC(=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/C56H85N5O7S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-69(66,67)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(68-47-31-26-23-27-32-47)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
InChIKeyZMXVYEILRSIAEQ-SUICRGQYSA-N
MW972.39 g/mol
LogP9.36
Rot. Bonds32

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfonylethylamino)-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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 162653744) has the molecular formula C56H85N5O7S and a molecular weight of 972.39 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfonylethylamino)-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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID162653744
Molecular FormulaC56H85N5O7S
Molecular Weight972.39 g/mol
Exact Mass971.62
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)CCNC(=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/C56H85N5O7S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-69(66,67)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(68-47-31-26-23-27-32-47)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
InChIKeyZMXVYEILRSIAEQ-SUICRGQYSA-N
XLogP9.36
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.39
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

US11001555, Example 14
CID 134284142
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propan-2-yl]-3-phenylpropanamide
CID 54582254
(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
tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
CID 73213476
tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 73213477
tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 73214403
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
CID 162656597
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide
CID 162664761
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-tetradecylphenoxy)pyrrolidine-2-carboxamide
CID 168272429
Me-Ala-Gly(tBu)-Hyp(Ph)-NHbenzhydryl
CID 71770414
N-(2-Methoxyethyl)-4-phenoxy-1-phenylmethanesulfonylpyrrolidine-2-carboxamide
CID 110196935
(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110196936

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-octadecylsulfonylethylamino)-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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide (CID 162653744) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfonylethylamino)-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-octadecylsulfonylethylamino)-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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCCCCS(=O)(=O)CCNC(=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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is ZMXVYEILRSIAEQ-SUICRGQYSA-N. The full InChI is InChI=1S/C56H85N5O7S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-69(66,67)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(68-47-31-26-23-27-32-47)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-octadecylsulfonylethylamino)-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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 972.39 g/mol, XLogP of 9.36, 32 rotatable bonds, 4 hydrogen bond donors, and 8 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-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162653744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).