methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate

C43H47N5O6 — CID 118859530

IUPACmethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)[C@H](C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C43H47N5O6/c1-29(30-13-5-3-6-14-30)41(51)47-27-11-9-17-36(47)39(49)44-34-23-19-31(20-24-34)32-21-25-35(26-22-32)45-40(50)37-18-10-12-28-48(37)42(52)38(46-43(53)54-2)33-15-7-4-8-16-33/h3-8,13-16,19-26,29,36-38H,9-12,17-18,27-28H2,1-2H3,(H,44,49)(H,45,50)(H,46,53)/t29-,36+,37+,38-/m1/s1
InChIKeyACJKYGAGWNKLID-IIAGFODCSA-N
MW729.88 g/mol
LogP6.89
Rot. Bonds10

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate (PubChem CID 118859530) has the molecular formula C43H47N5O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate
PubChem CID118859530
Molecular FormulaC43H47N5O6
Molecular Weight729.88 g/mol
Exact Mass729.35
IUPAC Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)[C@H](C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C43H47N5O6/c1-29(30-13-5-3-6-14-30)41(51)47-27-11-9-17-36(47)39(49)44-34-23-19-31(20-24-34)32-21-25-35(26-22-32)45-40(50)37-18-10-12-28-48(37)42(52)38(46-43(53)54-2)33-15-7-4-8-16-33/h3-8,13-16,19-26,29,36-38H,9-12,17-18,27-28H2,1-2H3,(H,44,49)(H,45,50)(H,46,53)/t29-,36+,37+,38-/m1/s1
InChIKeyACJKYGAGWNKLID-IIAGFODCSA-N
XLogP6.89
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 144739321
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
methyl N-[(1R)-2-[(2S)-2-[[4-[5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 66833699
methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 142736566
[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 155059281
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
methyl N-[1-[2-[[4-[4-(methylamino)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 144739313
5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indole-3-carboxylic acid
CID 87113738
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate (CID 118859530) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)[C@H](C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is ACJKYGAGWNKLID-IIAGFODCSA-N. The full InChI is InChI=1S/C43H47N5O6/c1-29(30-13-5-3-6-14-30)41(51)47-27-11-9-17-36(47)39(49)44-34-23-19-31(20-24-34)32-21-25-35(26-22-32)45-40(50)37-18-10-12-28-48(37)42(52)38(46-43(53)54-2)33-15-7-4-8-16-33/h3-8,13-16,19-26,29,36-38H,9-12,17-18,27-28H2,1-2H3,(H,44,49)(H,45,50)(H,46,53)/t29-,36+,37+,38-/m1/s1.
What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate?
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 729.88 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 118859530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).