(8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C31H27N7O9 — CID 11958807

IUPAC(8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESNC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H27N7O9/c32-29(42)31(9-10-31)34-27(40)25-16-30(17-36(25)28(41)18-5-2-1-3-6-18)15-24(35-47-30)19-7-4-8-21(11-19)33-26(39)20-12-22(37(43)44)14-23(13-20)38(45)46/h1-8,11-14,25H,9-10,15-17H2,(H2,32,42)(H,33,39)(H,34,40)/t25-,30?/m0/s1
InChIKeyRKJUOOABWJTTNE-SUHMBNCMSA-N
MW641.60 g/mol
LogP2.67
Rot. Bonds9

About (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 11958807) has the molecular formula C31H27N7O9 and a molecular weight of 641.60 g/mol. Its IUPAC name is (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID11958807
Molecular FormulaC31H27N7O9
Molecular Weight641.60 g/mol
Exact Mass641.19
IUPAC Name(8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESNC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H27N7O9/c32-29(42)31(9-10-31)34-27(40)25-16-30(17-36(25)28(41)18-5-2-1-3-6-18)15-24(35-47-30)19-7-4-8-21(11-19)33-26(39)20-12-22(37(43)44)14-23(13-20)38(45)46/h1-8,11-14,25H,9-10,15-17H2,(H2,32,42)(H,33,39)(H,34,40)/t25-,30?/m0/s1
InChIKeyRKJUOOABWJTTNE-SUHMBNCMSA-N
XLogP2.67
TPSA229.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.60
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 11958807) is (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1.
What is the InChIKey of (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is RKJUOOABWJTTNE-SUHMBNCMSA-N. The full InChI is InChI=1S/C31H27N7O9/c32-29(42)31(9-10-31)34-27(40)25-16-30(17-36(25)28(41)18-5-2-1-3-6-18)15-24(35-47-30)19-7-4-8-21(11-19)33-26(39)20-12-22(37(43)44)14-23(13-20)38(45)46/h1-8,11-14,25H,9-10,15-17H2,(H2,32,42)(H,33,39)(H,34,40)/t25-,30?/m0/s1.
What are the key properties of (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 641.60 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-benzoyl-N-(1-carbamoylcyclopropyl)-3-[3-[(3,5-dinitrobenzoyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 11958807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).