2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid

C30H42N6O9 — CID 146209743

IUPAC2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid
SMILESC=CC(NC(=O)CNC(=O)[C@@H]1CCCN(C(=O)C(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)C(C)(C)C)C1)C(C)C
InChIInChI=1S/C30H42N6O9/c1-7-22(17(2)3)33-23(37)14-31-26(39)18-9-8-12-35(16-18)28(41)25(30(4,5)6)34-24(38)15-32-27(40)20-11-10-19(36(44)45)13-21(20)29(42)43/h7,10-11,13,17-18,22,25H,1,8-9,12,14-16H2,2-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,38)(H,42,43)/t18-,22?,25?/m1/s1
InChIKeyPIKLMGXVAJXEOI-KJIJUEMSSA-N
MW630.70 g/mol
LogP1.24
Rot. Bonds13

About 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid

2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 146209743) has the molecular formula C30H42N6O9 and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid
PubChem CID146209743
Molecular FormulaC30H42N6O9
Molecular Weight630.70 g/mol
Exact Mass630.30
IUPAC Name2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid
SMILESC=CC(NC(=O)CNC(=O)[C@@H]1CCCN(C(=O)C(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)C(C)(C)C)C1)C(C)C
InChIInChI=1S/C30H42N6O9/c1-7-22(17(2)3)33-23(37)14-31-26(39)18-9-8-12-35(16-18)28(41)25(30(4,5)6)34-24(38)15-32-27(40)20-11-10-19(36(44)45)13-21(20)29(42)43/h7,10-11,13,17-18,22,25H,1,8-9,12,14-16H2,2-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,38)(H,42,43)/t18-,22?,25?/m1/s1
InChIKeyPIKLMGXVAJXEOI-KJIJUEMSSA-N
XLogP1.24
TPSA217.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.70
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid with MolForge

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Related Compounds

5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
CID 60616560
N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
CID 49407220
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
methyl 2-[[1-(2-methylpropanoyl)piperidine-3-carbonyl]amino]acetate
CID 43431630
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 43066089
4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate
CID 9090976
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
5-nitro-2-(piperidine-4-carbonylcarbamoyl)benzoic acid
CID 110838715
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid (CID 146209743) is 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid is C=CC(NC(=O)CNC(=O)[C@@H]1CCCN(C(=O)C(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)C(C)(C)C)C1)C(C)C.
What is the InChIKey of 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid?
The InChIKey is PIKLMGXVAJXEOI-KJIJUEMSSA-N. The full InChI is InChI=1S/C30H42N6O9/c1-7-22(17(2)3)33-23(37)14-31-26(39)18-9-8-12-35(16-18)28(41)25(30(4,5)6)34-24(38)15-32-27(40)20-11-10-19(36(44)45)13-21(20)29(42)43/h7,10-11,13,17-18,22,25H,1,8-9,12,14-16H2,2-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,38)(H,42,43)/t18-,22?,25?/m1/s1.
What are the key properties of 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid?
2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 630.70 g/mol, XLogP of 1.24, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3,3-dimethyl-1-[(3R)-3-[[2-(4-methylpent-1-en-3-ylamino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 146209743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).