4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid

C35H46N4O5 — CID 166691535

IUPAC4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid
SMILESCc1cccc(C(CC(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(C3CCN(C(=O)O)CC3)c3ccccc23)c1
InChIInChI=1S/C35H46N4O5/c1-23-8-7-9-24(20-23)29(21-32(40)36-25-12-14-26(15-13-25)37-33(41)44-35(2,3)4)30-22-39(31-11-6-5-10-28(30)31)27-16-18-38(19-17-27)34(42)43/h5-11,20,22,25-27,29H,12-19,21H2,1-4H3,(H,36,40)(H,37,41)(H,42,43)
InChIKeyKPCCBDMWUVLJPO-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.74
Rot. Bonds7

About 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid

4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid (PubChem CID 166691535) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid
PubChem CID166691535
Molecular FormulaC35H46N4O5
Molecular Weight602.78 g/mol
Exact Mass602.35
IUPAC Name4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid
SMILESCc1cccc(C(CC(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(C3CCN(C(=O)O)CC3)c3ccccc23)c1
InChIInChI=1S/C35H46N4O5/c1-23-8-7-9-24(20-23)29(21-32(40)36-25-12-14-26(15-13-25)37-33(41)44-35(2,3)4)30-22-39(31-11-6-5-10-28(30)31)27-16-18-38(19-17-27)34(42)43/h5-11,20,22,25-27,29H,12-19,21H2,1-4H3,(H,36,40)(H,37,41)(H,42,43)
InChIKeyKPCCBDMWUVLJPO-UHFFFAOYSA-N
XLogP6.74
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 142579610
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
N-cyclopropyl-3-(1-methylindol-3-yl)-3-phenylpropanamide
CID 42774766
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
4-[[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]amino]piperidine-1-carboxamide;hydrochloride
CID 162459953
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
4-[[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanoyl]amino]-N-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 166691488
tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
CID 155124169
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid (CID 166691535) is 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid is Cc1cccc(C(CC(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(C3CCN(C(=O)O)CC3)c3ccccc23)c1.
What is the InChIKey of 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is KPCCBDMWUVLJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-23-8-7-9-24(20-23)29(21-32(40)36-25-12-14-26(15-13-25)37-33(41)44-35(2,3)4)30-22-39(31-11-6-5-10-28(30)31)27-16-18-38(19-17-27)34(42)43/h5-11,20,22,25-27,29H,12-19,21H2,1-4H3,(H,36,40)(H,37,41)(H,42,43).
What are the key properties of 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid?
4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 602.78 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 166691535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).