(4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide

C32H46N6O3 — CID 137289937

IUPAC(4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CNC(N)=N1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C32H46N6O3/c1-3-21(2)27(30(41)38-17-15-32(16-18-38)14-13-23-11-7-8-12-24(23)32)37-28(39)25(19-22-9-5-4-6-10-22)35-29(40)26-20-34-31(33)36-26/h7-8,11-14,21-22,25-27H,3-6,9-10,15-20H2,1-2H3,(H,35,40)(H,37,39)(H3,33,34,36)/t21-,25-,26-,27-/m0/s1
InChIKeyPYWSSOVCEYUDJU-ZYEMSUIVSA-N
MW562.76 g/mol
LogP2.85
Rot. Bonds9

About (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide

(4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide (PubChem CID 137289937) has the molecular formula C32H46N6O3 and a molecular weight of 562.76 g/mol. Its IUPAC name is (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide
PubChem CID137289937
Molecular FormulaC32H46N6O3
Molecular Weight562.76 g/mol
Exact Mass562.36
IUPAC Name(4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CNC(N)=N1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C32H46N6O3/c1-3-21(2)27(30(41)38-17-15-32(16-18-38)14-13-23-11-7-8-12-24(23)32)37-28(39)25(19-22-9-5-4-6-10-22)35-29(40)26-20-34-31(33)36-26/h7-8,11-14,21-22,25-27H,3-6,9-10,15-20H2,1-2H3,(H,35,40)(H,37,39)(H3,33,34,36)/t21-,25-,26-,27-/m0/s1
InChIKeyPYWSSOVCEYUDJU-ZYEMSUIVSA-N
XLogP2.85
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide with MolForge

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Related Compounds

3-cyclohexyl-2-(methylamino)-N-[(2R,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide
CID 134171255
(2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide
CID 134138552
2-amino-3,3-dimethyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]butanamide
CID 130206548
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperidin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640042
N-[(2S,5S,6S)-1-cyclohexyl-6-methyl-3-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)octan-2-yl]-N-methyl-1,2-oxazole-5-carboxamide
CID 153221313
N-[(2S)-1-[[(2S,3S)-1-[4-[2,4-bis(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 134138592
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[4-(3-phenylphenyl)piperidin-1-yl]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640175
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640248
2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine
CID 74990008
N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 52948093
N-[(2S)-1-[[(2S,3S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639806
3-amino-N-[1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-methylbutanamide
CID 120500592

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide?
The IUPAC name of (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide (CID 137289937) is (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide.
What is the SMILES notation for (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide?
The canonical SMILES for (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CNC(N)=N1)C(=O)N1CCC2(C=Cc3ccccc32)CC1.
What is the InChIKey of (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide?
The InChIKey is PYWSSOVCEYUDJU-ZYEMSUIVSA-N. The full InChI is InChI=1S/C32H46N6O3/c1-3-21(2)27(30(41)38-17-15-32(16-18-38)14-13-23-11-7-8-12-24(23)32)37-28(39)25(19-22-9-5-4-6-10-22)35-29(40)26-20-34-31(33)36-26/h7-8,11-14,21-22,25-27H,3-6,9-10,15-20H2,1-2H3,(H,35,40)(H,37,39)(H3,33,34,36)/t21-,25-,26-,27-/m0/s1.
What are the key properties of (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide?
(4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide has a molecular weight of 562.76 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-4,5-dihydro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 137289937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).