[4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide

C40H50BrN3O7 — CID 70553199

IUPAC[4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
SMILESBr.CC(C)(C)C(=O)Oc1ccc(C(=O)CN(CCNC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)Cc2ccccc2)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C40H49N3O7.BrH/c1-39(2,3)37(47)49-33-20-19-30(25-34(33)50-38(48)40(4,5)6)32(44)27-42(26-29-16-11-8-12-17-29)23-21-41-36(46)31-18-13-22-43(31)35(45)24-28-14-9-7-10-15-28;/h7-12,14-17,19-20,25,31H,13,18,21-24,26-27H2,1-6H3,(H,41,46);1H/t31-;/m0./s1
InChIKeyHJOYKXWSFBTZTI-YNMZEGNTSA-N
MW764.76 g/mol
LogP6.20
Rot. Bonds13

About [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide

[4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide (PubChem CID 70553199) has the molecular formula C40H50BrN3O7 and a molecular weight of 764.76 g/mol. Its IUPAC name is [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide.

Molecular Properties

Compound Name[4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
PubChem CID70553199
Molecular FormulaC40H50BrN3O7
Molecular Weight764.76 g/mol
Exact Mass763.28
IUPAC Name[4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
SMILESBr.CC(C)(C)C(=O)Oc1ccc(C(=O)CN(CCNC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)Cc2ccccc2)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C40H49N3O7.BrH/c1-39(2,3)37(47)49-33-20-19-30(25-34(33)50-38(48)40(4,5)6)32(44)27-42(26-29-16-11-8-12-17-29)23-21-41-36(46)31-18-13-22-43(31)35(45)24-28-14-9-7-10-15-28;/h7-12,14-17,19-20,25,31H,13,18,21-24,26-27H2,1-6H3,(H,41,46);1H/t31-;/m0./s1
InChIKeyHJOYKXWSFBTZTI-YNMZEGNTSA-N
XLogP6.20
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.76
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide with MolForge

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Related Compounds

ethyl 3-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 10496803
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
[4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70544858
[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 70564662
N-(2-morpholin-4-ylethyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717787
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
1-(2-phenylacetyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 47719268
N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110625844
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136521380
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
N-[2-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 60584974

Frequently Asked Questions

What is the IUPAC name of [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?
The IUPAC name of [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide (CID 70553199) is [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide.
What is the SMILES notation for [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?
The canonical SMILES for [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide is Br.CC(C)(C)C(=O)Oc1ccc(C(=O)CN(CCNC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)Cc2ccccc2)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?
The InChIKey is HJOYKXWSFBTZTI-YNMZEGNTSA-N. The full InChI is InChI=1S/C40H49N3O7.BrH/c1-39(2,3)37(47)49-33-20-19-30(25-34(33)50-38(48)40(4,5)6)32(44)27-42(26-29-16-11-8-12-17-29)23-21-41-36(46)31-18-13-22-43(31)35(45)24-28-14-9-7-10-15-28;/h7-12,14-17,19-20,25,31H,13,18,21-24,26-27H2,1-6H3,(H,41,46);1H/t31-;/m0./s1.
What are the key properties of [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?
[4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide has a molecular weight of 764.76 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[benzyl-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]amino]acetyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide is sourced from PubChem (CID 70553199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).