(2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

C26H31N5O5 — CID 59942271

IUPAC(2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESC[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(O)CCCCC1
InChIInChI=1S/C26H31N5O5/c1-25(15-18-16-27-22-8-4-3-7-21(18)22,23(32)28-17-26(34)13-5-2-6-14-26)30-24(33)29-19-9-11-20(12-10-19)31(35)36/h3-4,7-12,16,27,34H,2,5-6,13-15,17H2,1H3,(H,28,32)(H2,29,30,33)/t25-/m0/s1
InChIKeyZRFXLZPTZXNZSP-VWLOTQADSA-N
MW493.56 g/mol
LogP4.01
Rot. Bonds8

About (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

(2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide (PubChem CID 59942271) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
PubChem CID59942271
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name(2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESC[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(O)CCCCC1
InChIInChI=1S/C26H31N5O5/c1-25(15-18-16-27-22-8-4-3-7-21(18)22,23(32)28-17-26(34)13-5-2-6-14-26)30-24(33)29-19-9-11-20(12-10-19)31(35)36/h3-4,7-12,16,27,34H,2,5-6,13-15,17H2,1H3,(H,28,32)(H2,29,30,33)/t25-/m0/s1
InChIKeyZRFXLZPTZXNZSP-VWLOTQADSA-N
XLogP4.01
TPSA149.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide
CID 10143582
(4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate
CID 10281412
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
CID 10208422
N-(cyclohexylmethyl)-2-[(2,6-dimethoxyphenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 21255298
2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide
CID 10208631
N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide
CID 10230755
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
CID 10279737
N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 91318603
N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide
CID 10118576
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The IUPAC name of (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide (CID 59942271) is (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide is C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(O)CCCCC1.
What is the InChIKey of (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The InChIKey is ZRFXLZPTZXNZSP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-25(15-18-16-27-22-8-4-3-7-21(18)22,23(32)28-17-26(34)13-5-2-6-14-26)30-24(33)29-19-9-11-20(12-10-19)31(35)36/h3-4,7-12,16,27,34H,2,5-6,13-15,17H2,1H3,(H,28,32)(H2,29,30,33)/t25-/m0/s1.
What are the key properties of (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
(2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide has a molecular weight of 493.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-hydroxycyclohexyl)methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide is sourced from PubChem (CID 59942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).