(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H39N3O5 — CID 154572001

IUPAC(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)CC1
InChIInChI=1S/C22H39N3O5/c1-4-15-5-7-18(8-6-15)30-22(29)25-19(11-14(2)3)21(28)24-17(13-26)12-16-9-10-23-20(16)27/h14-19,26H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15?,16-,17-,18?,19-/m0/s1
InChIKeyFKEFWVPHLKQZHR-YMVWIMJXSA-N
MW425.57 g/mol
LogP2.10
Rot. Bonds10

About (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 154572001) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID154572001
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Name(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)CC1
InChIInChI=1S/C22H39N3O5/c1-4-15-5-7-18(8-6-15)30-22(29)25-19(11-14(2)3)21(28)24-17(13-26)12-16-9-10-23-20(16)27/h14-19,26H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15?,16-,17-,18?,19-/m0/s1
InChIKeyFKEFWVPHLKQZHR-YMVWIMJXSA-N
XLogP2.10
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate 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

MeOCO-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-ol
CID 78225169
(4-propylcyclohexyl)methyl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 155818548
acs.jmedchem.1c00409_ST.129
CID 155818922
acs.jmedchem.1c00409_ST.122
CID 162533658
sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 166628234
sodium (2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 166632489
sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 166636390
3CLpro inhibitor 6a
CID 154584285
sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 168271178
sodium (2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 168279440
(4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 154571997
(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 154571998

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 154572001) is (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)CC1.
What is the InChIKey of (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FKEFWVPHLKQZHR-YMVWIMJXSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-4-15-5-7-18(8-6-15)30-22(29)25-19(11-14(2)3)21(28)24-17(13-26)12-16-9-10-23-20(16)27/h14-19,26H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15?,16-,17-,18?,19-/m0/s1.
What are the key properties of (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 425.57 g/mol, XLogP of 2.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 154572001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).