3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide

C47H55N5O5 — CID 66858300

IUPAC3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCC(=O)NCC2CCCC(CNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)C2)C1
InChIInChI=1S/C47H55N5O5/c48-46(56)47(36-15-6-2-7-16-36,37-17-8-3-9-18-37)38-23-25-52(31-38)26-24-43(54)50-29-35-14-10-13-34(27-35)28-49-30-41(53)39-19-21-42(45-40(39)20-22-44(55)51-45)57-32-33-11-4-1-5-12-33/h1-9,11-12,15-22,34-35,38,41,49,53H,10,13-14,23-32H2,(H2,48,56)(H,50,54)(H,51,55)/t34?,35?,38-,41+/m1/s1
InChIKeyPQHYDNZKJWQWJQ-VJOBHQKMSA-N
MW769.99 g/mol
LogP5.84
Rot. Bonds17

About 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide

3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide (PubChem CID 66858300) has the molecular formula C47H55N5O5 and a molecular weight of 769.99 g/mol. Its IUPAC name is 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide
PubChem CID66858300
Molecular FormulaC47H55N5O5
Molecular Weight769.99 g/mol
Exact Mass769.42
IUPAC Name3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCC(=O)NCC2CCCC(CNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)C2)C1
InChIInChI=1S/C47H55N5O5/c48-46(56)47(36-15-6-2-7-16-36,37-17-8-3-9-18-37)38-23-25-52(31-38)26-24-43(54)50-29-35-14-10-13-34(27-35)28-49-30-41(53)39-19-21-42(45-40(39)20-22-44(55)51-45)57-32-33-11-4-1-5-12-33/h1-9,11-12,15-22,34-35,38,41,49,53H,10,13-14,23-32H2,(H2,48,56)(H,50,54)(H,51,55)/t34?,35?,38-,41+/m1/s1
InChIKeyPQHYDNZKJWQWJQ-VJOBHQKMSA-N
XLogP5.84
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.99
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide?
The IUPAC name of 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide (CID 66858300) is 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide.
What is the SMILES notation for 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide?
The canonical SMILES for 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCC(=O)NCC2CCCC(CNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)C2)C1.
What is the InChIKey of 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide?
The InChIKey is PQHYDNZKJWQWJQ-VJOBHQKMSA-N. The full InChI is InChI=1S/C47H55N5O5/c48-46(56)47(36-15-6-2-7-16-36,37-17-8-3-9-18-37)38-23-25-52(31-38)26-24-43(54)50-29-35-14-10-13-34(27-35)28-49-30-41(53)39-19-21-42(45-40(39)20-22-44(55)51-45)57-32-33-11-4-1-5-12-33/h1-9,11-12,15-22,34-35,38,41,49,53H,10,13-14,23-32H2,(H2,48,56)(H,50,54)(H,51,55)/t34?,35?,38-,41+/m1/s1.
What are the key properties of 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide?
3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide has a molecular weight of 769.99 g/mol, XLogP of 5.84, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide is sourced from PubChem (CID 66858300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).