N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide

C29H40N4O4 — CID 23648338

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H40N4O4/c1-36-26-13-9-24(10-14-26)30-15-16-31-29(35)27(21-22-5-3-2-4-6-22)32-28(34)23-7-11-25(12-8-23)33-17-19-37-20-18-33/h7-14,22,27,30H,2-6,15-21H2,1H3,(H,31,35)(H,32,34)/t27-/m0/s1
InChIKeyZUPMPYFEIHADDD-MHZLTWQESA-N
MW508.66 g/mol
LogP3.83
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 23648338) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
PubChem CID23648338
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H40N4O4/c1-36-26-13-9-24(10-14-26)30-15-16-31-29(35)27(21-22-5-3-2-4-6-22)32-28(34)23-7-11-25(12-8-23)33-17-19-37-20-18-33/h7-14,22,27,30H,2-6,15-21H2,1H3,(H,31,35)(H,32,34)/t27-/m0/s1
InChIKeyZUPMPYFEIHADDD-MHZLTWQESA-N
XLogP3.83
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

GR-103691
CID 4302960
1-Benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2,5-dione
CID 5288679
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
Succinamide peptidomimetic, 12
CID 11156785
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 32
CID 11180007
Succinamide peptidomimetic, 34
CID 11203484
Succinamide peptidomimetic, 9
CID 11225780
Succinamide peptidomimetic, 22
CID 11250282
Succinamide peptidomimetic, 14
CID 11261516
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-(morpholin-4-yl)butan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11273375

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide (CID 23648338) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is ZUPMPYFEIHADDD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H40N4O4/c1-36-26-13-9-24(10-14-26)30-15-16-31-29(35)27(21-22-5-3-2-4-6-22)32-28(34)23-7-11-25(12-8-23)33-17-19-37-20-18-33/h7-14,22,27,30H,2-6,15-21H2,1H3,(H,31,35)(H,32,34)/t27-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 508.66 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 23648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).