methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate

C27H35N3O6S — CID 142641995

IUPACmethyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1CCCCN1C(=O)[C@H](NS(C)(=O)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-36-23(31)17-11-18-28-26(32)22-16-9-10-19-30(22)27(33)25(29-37(2,34)35)24(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-8,12-15,22,24-25,29H,9-11,16-19H2,1-2H3,(H,28,32)/t22-,25+/m0/s1
InChIKeyOIYRHYGOUKMUGG-WIOPSUGQSA-N
MW529.66 g/mol
LogP2.19
Rot. Bonds11

About methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate

methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate (PubChem CID 142641995) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate
PubChem CID142641995
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Namemethyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1CCCCN1C(=O)[C@H](NS(C)(=O)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-36-23(31)17-11-18-28-26(32)22-16-9-10-19-30(22)27(33)25(29-37(2,34)35)24(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-8,12-15,22,24-25,29H,9-11,16-19H2,1-2H3,(H,28,32)/t22-,25+/m0/s1
InChIKeyOIYRHYGOUKMUGG-WIOPSUGQSA-N
XLogP2.19
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]-N-(2-piperidin-4-ylethyl)pyrrolidine-2-carboxamide
CID 142642008
methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 142641996
(2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 146029939
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003
(2S)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10995244
(2S)-N-(3-acetamidopropyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 51071366
N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 87037014
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 70101228
(2S)-N-(2-benzamidoethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 51071464
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10411396

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate (CID 142641995) is methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)[C@@H]1CCCCN1C(=O)[C@H](NS(C)(=O)=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate?
The InChIKey is OIYRHYGOUKMUGG-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-36-23(31)17-11-18-28-26(32)22-16-9-10-19-30(22)27(33)25(29-37(2,34)35)24(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-8,12-15,22,24-25,29H,9-11,16-19H2,1-2H3,(H,28,32)/t22-,25+/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate?
methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate has a molecular weight of 529.66 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 142641995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).