methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C23H34N6O6 — CID 67495488

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)[C@H](C)C1)C(C)C
InChIInChI=1S/C23H34N6O6/c1-15(2)19(25-22(32)35-5)20(30)28-10-6-9-23(28,4)21(31)26-11-12-27(16(3)14-26)18-8-7-17(13-24-18)29(33)34/h7-8,13,15-16,19H,6,9-12,14H2,1-5H3,(H,25,32)/t16-,19+,23+/m1/s1
InChIKeyCQRYJNMACKSAHQ-ICPLQIHGSA-N
MW490.56 g/mol
LogP1.79
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 67495488) has the molecular formula C23H34N6O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID67495488
Molecular FormulaC23H34N6O6
Molecular Weight490.56 g/mol
Exact Mass490.25
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)[C@H](C)C1)C(C)C
InChIInChI=1S/C23H34N6O6/c1-15(2)19(25-22(32)35-5)20(30)28-10-6-9-23(28,4)21(31)26-11-12-27(16(3)14-26)18-8-7-17(13-24-18)29(33)34/h7-8,13,15-16,19H,6,9-12,14H2,1-5H3,(H,25,32)/t16-,19+,23+/m1/s1
InChIKeyCQRYJNMACKSAHQ-ICPLQIHGSA-N
XLogP1.79
TPSA138.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
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'}

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[2-[5-[4-[4-[[6-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123753880
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 67495534
(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
CID 170155915
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69163996
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69163571
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[2-methyl-4-(2-methylpyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77302682
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
methyl 1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694771
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67495911
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118297318

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 67495488) is methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)[C@H](C)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is CQRYJNMACKSAHQ-ICPLQIHGSA-N. The full InChI is InChI=1S/C23H34N6O6/c1-15(2)19(25-22(32)35-5)20(30)28-10-6-9-23(28,4)21(31)26-11-12-27(16(3)14-26)18-8-7-17(13-24-18)29(33)34/h7-8,13,15-16,19H,6,9-12,14H2,1-5H3,(H,25,32)/t16-,19+,23+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 490.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-methyl-2-[(3R)-3-methyl-4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67495488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).