methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate

C34H46N4O7 — CID 145422588

IUPACmethyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C34H46N4O7/c1-21(2)29(30(40)33(43)35-20-28(39)45-3)37-32(42)27-14-9-17-38(27)34(44)26(18-22-10-5-4-6-11-22)36-31(41)25-16-15-23-12-7-8-13-24(23)19-25/h7-8,12-13,15-16,19,21-22,26-27,29-30,40H,4-6,9-11,14,17-18,20H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t26-,27+,29?,30?/m1/s1
InChIKeyNKMAKMVLMHFJQI-SFMHXDGCSA-N
MW622.76 g/mol
LogP2.69
Rot. Bonds12

About methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate

methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate (PubChem CID 145422588) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate
PubChem CID145422588
Molecular FormulaC34H46N4O7
Molecular Weight622.76 g/mol
Exact Mass622.34
IUPAC Namemethyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C34H46N4O7/c1-21(2)29(30(40)33(43)35-20-28(39)45-3)37-32(42)27-14-9-17-38(27)34(44)26(18-22-10-5-4-6-11-22)36-31(41)25-16-15-23-12-7-8-13-24(23)19-25/h7-8,12-13,15-16,19,21-22,26-27,29-30,40H,4-6,9-11,14,17-18,20H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t26-,27+,29?,30?/m1/s1
InChIKeyNKMAKMVLMHFJQI-SFMHXDGCSA-N
XLogP2.69
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate 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

[(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
CID 145107276
(2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 145422619
(2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 145422493
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
[(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
CID 145107300
methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate
CID 145422558
tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 121428645
benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate
CID 10604339
[7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid
CID 175876382
(2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide
CID 145422520
methyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 90859031
(2S,3R,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
CID 162478286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate (CID 145422588) is methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate is COC(=O)CNC(=O)C(O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)C(C)C.
What is the InChIKey of methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate?
The InChIKey is NKMAKMVLMHFJQI-SFMHXDGCSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-21(2)29(30(40)33(43)35-20-28(39)45-3)37-32(42)27-14-9-17-38(27)34(44)26(18-22-10-5-4-6-11-22)36-31(41)25-16-15-23-12-7-8-13-24(23)19-25/h7-8,12-13,15-16,19,21-22,26-27,29-30,40H,4-6,9-11,14,17-18,20H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t26-,27+,29?,30?/m1/s1.
What are the key properties of methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate?
methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate has a molecular weight of 622.76 g/mol, XLogP of 2.69, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 145422588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).