2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C43H54N4O4 — CID 87181362

IUPAC2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNC[C@@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)C1
InChIInChI=1S/C43H54N4O4/c44-42(50)43(36-19-11-7-12-20-36,37-21-13-8-14-22-37)38-25-28-47(31-38)27-16-5-3-1-2-4-15-26-45-30-40(49)35-23-24-41(39(29-35)46-33-48)51-32-34-17-9-6-10-18-34/h6-14,17-24,29,33,38,40,45,49H,1-5,15-16,25-28,30-32H2,(H2,44,50)(H,46,48)/t38-,40-/m1/s1
InChIKeyNEWSFLSHIIRFPW-NPTUGSORSA-N
MW690.93 g/mol
LogP6.98
Rot. Bonds22

About 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 87181362) has the molecular formula C43H54N4O4 and a molecular weight of 690.93 g/mol. Its IUPAC name is 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID87181362
Molecular FormulaC43H54N4O4
Molecular Weight690.93 g/mol
Exact Mass690.41
IUPAC Name2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNC[C@@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)C1
InChIInChI=1S/C43H54N4O4/c44-42(50)43(36-19-11-7-12-20-36,37-21-13-8-14-22-37)38-25-28-47(31-38)27-16-5-3-1-2-4-15-26-45-30-40(49)35-23-24-41(39(29-35)46-33-48)51-32-34-17-9-6-10-18-34/h6-14,17-24,29,33,38,40,45,49H,1-5,15-16,25-28,30-32H2,(H2,44,50)(H,46,48)/t38-,40-/m1/s1
InChIKeyNEWSFLSHIIRFPW-NPTUGSORSA-N
XLogP6.98
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 87181574
2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858084
2-[(3R)-1-[7-(methylamino)heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11600092
N-[5-(2-amino-1-hydroxyethyl)-2-phenylmethoxyphenyl]formamide
CID 126500170
3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide
CID 87407706
2-[(3R)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11408589
2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 16755438
2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
CID 87396933
2-[(3R)-1-[9-(1-hydroxypropan-2-ylamino)nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11260152
2-[(3R)-1-[9-[[(2S)-1-hydroxypropan-2-yl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11306139
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
[9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 91567974

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 87181362) is 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNC[C@@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)C1.
What is the InChIKey of 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is NEWSFLSHIIRFPW-NPTUGSORSA-N. The full InChI is InChI=1S/C43H54N4O4/c44-42(50)43(36-19-11-7-12-20-36,37-21-13-8-14-22-37)38-25-28-47(31-38)27-16-5-3-1-2-4-15-26-45-30-40(49)35-23-24-41(39(29-35)46-33-48)51-32-34-17-9-6-10-18-34/h6-14,17-24,29,33,38,40,45,49H,1-5,15-16,25-28,30-32H2,(H2,44,50)(H,46,48)/t38-,40-/m1/s1.
What are the key properties of 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 690.93 g/mol, XLogP of 6.98, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 87181362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).