methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate

C25H41N5O6 — CID 15490908

IUPACmethyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NC2(C(=O)N[C@H](C(=O)C(=O)NC3CCCC3)C(C)C)CCCCC2)CC1
InChIInChI=1S/C25H41N5O6/c1-17(2)19(20(31)21(32)26-18-9-5-6-10-18)27-22(33)25(11-7-4-8-12-25)28-23(34)29-13-15-30(16-14-29)24(35)36-3/h17-19H,4-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,34)/t19-/m0/s1
InChIKeyMKIIBDROLTVKBG-IBGZPJMESA-N
MW507.63 g/mol
LogP1.55
Rot. Bonds7

About methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate

methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 15490908) has the molecular formula C25H41N5O6 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate
PubChem CID15490908
Molecular FormulaC25H41N5O6
Molecular Weight507.63 g/mol
Exact Mass507.31
IUPAC Namemethyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NC2(C(=O)N[C@H](C(=O)C(=O)NC3CCCC3)C(C)C)CCCCC2)CC1
InChIInChI=1S/C25H41N5O6/c1-17(2)19(20(31)21(32)26-18-9-5-6-10-18)27-22(33)25(11-7-4-8-12-25)28-23(34)29-13-15-30(16-14-29)24(35)36-3/h17-19H,4-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,34)/t19-/m0/s1
InChIKeyMKIIBDROLTVKBG-IBGZPJMESA-N
XLogP1.55
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[1-[[1-(cyclobutylamino)-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 57304209
N-[1-[[2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamoyl]cyclohexyl]pyrrolidine-1-carboxamide
CID 134562088
1-[(4-methoxypiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 11608918
N-cyclohexyl-4-(propanoylamino)piperidine-1-carboxamide
CID 110820925
N-cyclopentyl-3-azaspiro[5.5]undecane-3-carboxamide
CID 115605548
N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 67608027
2-[[2-(cyclohexylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468322
N-cycloheptyl-4-ethylpiperazine-1-carboxamide
CID 108988502
N-cyclohexyl-4-(3-methylbutanoyl)piperazine-1-carboxamide
CID 110810633
4-(1-aminocyclopentanecarbonyl)-N-cyclohexylpiperazine-1-carboxamide
CID 119291514
methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate
CID 71706993
N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 67601288

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate (CID 15490908) is methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)NC2(C(=O)N[C@H](C(=O)C(=O)NC3CCCC3)C(C)C)CCCCC2)CC1.
What is the InChIKey of methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is MKIIBDROLTVKBG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H41N5O6/c1-17(2)19(20(31)21(32)26-18-9-5-6-10-18)27-22(33)25(11-7-4-8-12-25)28-23(34)29-13-15-30(16-14-29)24(35)36-3/h17-19H,4-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,34)/t19-/m0/s1.
What are the key properties of methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[(3S)-1-(cyclopentylamino)-4-methyl-1,2-dioxopentan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 15490908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).