N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

C33H44N4O6 — CID 146362646

IUPACN-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C33H44N4O6/c38-29(33(42)35-24-14-5-2-6-15-24)25(19-23-13-9-17-34-30(23)39)36-31(40)26(18-21-10-3-1-4-11-21)37-32(41)28-20-22-12-7-8-16-27(22)43-28/h7-8,12,16,20-21,23-26H,1-6,9-11,13-15,17-19H2,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t23-,25-,26-/m0/s1
InChIKeyHGKNGVVZODAPHJ-RNXOBYDBSA-N
MW592.74 g/mol
LogP3.92
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 146362646) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID146362646
Molecular FormulaC33H44N4O6
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC NameN-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C33H44N4O6/c38-29(33(42)35-24-14-5-2-6-15-24)25(19-23-13-9-17-34-30(23)39)36-31(40)26(18-21-10-3-1-4-11-21)37-32(41)28-20-22-12-7-8-16-27(22)43-28/h7-8,12,16,20-21,23-26H,1-6,9-11,13-15,17-19H2,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t23-,25-,26-/m0/s1
InChIKeyHGKNGVVZODAPHJ-RNXOBYDBSA-N
XLogP3.92
TPSA146.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide 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

CL82198
CID 2777
Befuraline
CID 68664
Befuraline hydrochloride
CID 73346
N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 2788390
1-(1-Benzofuran-2-ylcarbonyl)-4-methylpiperidine
CID 977492
Furan-2-carboxamide deriv., 17
CID 44236903
Furan-2-carboxamide deriv., 19
CID 44236905
6-{(S)-2-[(Benzofuran-2-carbonyl)-amino]-5-benzyloxycarbonylamino-pentanoylamino}-hexanoic acid
CID 11249458
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide
CID 162763894
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-butoxyphenyl)-1-benzofuran-2-carboxamide
CID 168269389
(2S)-2-(1-benzofuran-2-ylformamido)-3-cyclohexyl-N-(2-{[4-(trifluoromethoxy)phenyl]amino}ethyl)propanamide
CID 23648392
N-hydroxy-4-[2-(benzofuran-2-yl-carbonylamino)-ethoxy]-benzamide
CID 24971310

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (CID 146362646) is N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is HGKNGVVZODAPHJ-RNXOBYDBSA-N. The full InChI is InChI=1S/C33H44N4O6/c38-29(33(42)35-24-14-5-2-6-15-24)25(19-23-13-9-17-34-30(23)39)36-31(40)26(18-21-10-3-1-4-11-21)37-32(41)28-20-22-12-7-8-16-27(22)43-28/h7-8,12,16,20-21,23-26H,1-6,9-11,13-15,17-19H2,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t23-,25-,26-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 146362646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).