2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid

C38H53N5O9 — CID 21016196

IUPAC2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESC=CCC1CCN(C(=O)C(NC(=O)OCC(C)C)C2CCCCC2)C1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C38H53N5O9/c1-4-11-27-18-19-43(36(48)30(25-12-7-5-8-13-25)42-38(51)52-22-23(2)3)32(27)34(46)40-28(20-24-16-17-24)33(45)35(47)39-21-29(44)41-31(37(49)50)26-14-9-6-10-15-26/h4,6,9-10,14-15,23-25,27-28,30-32H,1,5,7-8,11-13,16-22H2,2-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50)
InChIKeyAZFHJBHRQSDCFN-UHFFFAOYSA-N
MW723.87 g/mol
LogP3.02
Rot. Bonds18

About 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 21016196) has the molecular formula C38H53N5O9 and a molecular weight of 723.87 g/mol. Its IUPAC name is 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID21016196
Molecular FormulaC38H53N5O9
Molecular Weight723.87 g/mol
Exact Mass723.38
IUPAC Name2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESC=CCC1CCN(C(=O)C(NC(=O)OCC(C)C)C2CCCCC2)C1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C38H53N5O9/c1-4-11-27-18-19-43(36(48)30(25-12-7-5-8-13-25)42-38(51)52-22-23(2)3)32(27)34(46)40-28(20-24-16-17-24)33(45)35(47)39-21-29(44)41-31(37(49)50)26-14-9-6-10-15-26/h4,6,9-10,14-15,23-25,27-28,30-32H,1,5,7-8,11-13,16-22H2,2-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50)
InChIKeyAZFHJBHRQSDCFN-UHFFFAOYSA-N
XLogP3.02
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.87
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[3-[[1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58769921
tert-butyl 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 21017593
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58705718
(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58605756
2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 21016158
(2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 59115769
2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21016746
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 59115547
tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58605742
(3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide
CID 143357008
2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
CID 21016748
2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 21016791

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 21016196) is 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid is C=CCC1CCN(C(=O)C(NC(=O)OCC(C)C)C2CCCCC2)C1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is AZFHJBHRQSDCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O9/c1-4-11-27-18-19-43(36(48)30(25-12-7-5-8-13-25)42-38(51)52-22-23(2)3)32(27)34(46)40-28(20-24-16-17-24)33(45)35(47)39-21-29(44)41-31(37(49)50)26-14-9-6-10-15-26/h4,6,9-10,14-15,23-25,27-28,30-32H,1,5,7-8,11-13,16-22H2,2-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50).
What are the key properties of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?
2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 723.87 g/mol, XLogP of 3.02, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 21016196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).