ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

C27H32N6O8 — CID 91936818

IUPACethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC1C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H32N6O8/c1-2-41-24(34)27-13-11-20(30-25(35)28-18-3-7-22(8-4-18)32(37)38)15-17(27)16-21(12-14-27)31-26(36)29-19-5-9-23(10-6-19)33(39)40/h3-10,17,20-21H,2,11-16H2,1H3,(H2,28,30,35)(H2,29,31,36)/t17?,20-,21+,27?
InChIKeyXGYPTVOTMQHXLC-WPEBRZINSA-N
MW568.59 g/mol
LogP4.72
Rot. Bonds8

About ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (PubChem CID 91936818) has the molecular formula C27H32N6O8 and a molecular weight of 568.59 g/mol. Its IUPAC name is ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
PubChem CID91936818
Molecular FormulaC27H32N6O8
Molecular Weight568.59 g/mol
Exact Mass568.23
IUPAC Nameethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC1C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H32N6O8/c1-2-41-24(34)27-13-11-20(30-25(35)28-18-3-7-22(8-4-18)32(37)38)15-17(27)16-21(12-14-27)31-26(36)29-19-5-9-23(10-6-19)33(39)40/h3-10,17,20-21H,2,11-16H2,1H3,(H2,28,30,35)(H2,29,31,36)/t17?,20-,21+,27?
InChIKeyXGYPTVOTMQHXLC-WPEBRZINSA-N
XLogP4.72
TPSA194.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
CID 60612325
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (CID 91936818) is ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is CCOC(=O)C12CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC1C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is XGYPTVOTMQHXLC-WPEBRZINSA-N. The full InChI is InChI=1S/C27H32N6O8/c1-2-41-24(34)27-13-11-20(30-25(35)28-18-3-7-22(8-4-18)32(37)38)15-17(27)16-21(12-14-27)31-26(36)29-19-5-9-23(10-6-19)33(39)40/h3-10,17,20-21H,2,11-16H2,1H3,(H2,28,30,35)(H2,29,31,36)/t17?,20-,21+,27?.
What are the key properties of ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 568.59 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 91936818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).