N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide

C25H33N5O5 — CID 3711533

IUPACN-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1=CC(NC(=O)NC2CCCCC2)C(O)C(O)C1
InChIInChI=1S/C25H33N5O5/c26-23(33)20(11-15-13-27-18-9-5-4-8-17(15)18)29-24(34)14-10-19(22(32)21(31)12-14)30-25(35)28-16-6-2-1-3-7-16/h4-5,8-10,13,16,19-22,27,31-32H,1-3,6-7,11-12H2,(H2,26,33)(H,29,34)(H2,28,30,35)
InChIKeyLBGBAZMFWGHICZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP0.73
Rot. Bonds7

About N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 3711533) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID3711533
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC NameN-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1=CC(NC(=O)NC2CCCCC2)C(O)C(O)C1
InChIInChI=1S/C25H33N5O5/c26-23(33)20(11-15-13-27-18-9-5-4-8-17(15)18)29-24(34)14-10-19(22(32)21(31)12-14)30-25(35)28-16-6-2-1-3-7-16/h4-5,8-10,13,16,19-22,27,31-32H,1-3,6-7,11-12H2,(H2,26,33)(H,29,34)(H2,28,30,35)
InChIKeyLBGBAZMFWGHICZ-UHFFFAOYSA-N
XLogP0.73
TPSA169.57 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 50.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide
CID 11912276
(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
CID 11866315
(2S)-2-(cyclopentylamino)-3-(1H-indol-3-yl)propanamide
CID 91153843
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate
CID 175275526
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 3110641
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
phenyl N-[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3136694
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide (CID 3711533) is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide is NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1=CC(NC(=O)NC2CCCCC2)C(O)C(O)C1.
What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is LBGBAZMFWGHICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c26-23(33)20(11-15-13-27-18-9-5-4-8-17(15)18)29-24(34)14-10-19(22(32)21(31)12-14)30-25(35)28-16-6-2-1-3-7-16/h4-5,8-10,13,16,19-22,27,31-32H,1-3,6-7,11-12H2,(H2,26,33)(H,29,34)(H2,28,30,35).
What are the key properties of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 0.73, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(cyclohexylcarbamoylamino)-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 3711533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).