propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate

C32H51N6O5+ — CID 91571677

IUPACpropan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)CCCc2cnc(N3C/C(=[N+]4\CCCCC4=O)C(NC(=O)OC(C)(C)C)C3)nc2)CC1
InChIInChI=1S/C32H50N6O5/c1-22(2)42-31(41)36-16-13-25(14-17-36)23(3)10-9-11-24-18-33-29(34-19-24)37-20-26(35-30(40)43-32(4,5)6)27(21-37)38-15-8-7-12-28(38)39/h18-19,22-23,25-26H,7-17,20-21H2,1-6H3/p+1/b38-27-
InChIKeyBNESLAKALJAFNF-SPKJYZRXSA-O
MW599.80 g/mol
LogP4.57
Rot. Bonds8

About propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate (PubChem CID 91571677) has the molecular formula C32H51N6O5+ and a molecular weight of 599.80 g/mol. Its IUPAC name is propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
PubChem CID91571677
Molecular FormulaC32H51N6O5+
Molecular Weight599.80 g/mol
Exact Mass599.39
IUPAC Namepropan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)CCCc2cnc(N3C/C(=[N+]4\CCCCC4=O)C(NC(=O)OC(C)(C)C)C3)nc2)CC1
InChIInChI=1S/C32H50N6O5/c1-22(2)42-31(41)36-16-13-25(14-17-36)23(3)10-9-11-24-18-33-29(34-19-24)37-20-26(35-30(40)43-32(4,5)6)27(21-37)38-15-8-7-12-28(38)39/h18-19,22-23,25-26H,7-17,20-21H2,1-6H3/p+1/b38-27-
InChIKeyBNESLAKALJAFNF-SPKJYZRXSA-O
XLogP4.57
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.80
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 162418651
4-((R)-4-{2-[(3S,4S)-3-Amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66601487
4-((R)-4-{2-[(3S,4S)-3-tert-Butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbut-3-ynyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606372
4-((R)-4-{2-[(3S,4S)-3-tert-butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606550
propan-2-yl 4-[(4R)-4-[2-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentyl]piperidine-1-carboxylate
CID 67133505
tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
CID 91261490
Tert-butyl 7-pyrimidin-5-yl-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 122544338
N-[8-[4-[2-(2-ethyl-6-methyl-4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide
CID 155404663
N-[9-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]nonyl]-2-propan-2-yloxyacetamide
CID 155405091
N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide
CID 155739713
molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide
CID 155740757
N-[8-[4-[2-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide;molecular hydrogen
CID 155740833

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate (CID 91571677) is propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(C(C)CCCc2cnc(N3C/C(=[N+]4\CCCCC4=O)C(NC(=O)OC(C)(C)C)C3)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
The InChIKey is BNESLAKALJAFNF-SPKJYZRXSA-O. The full InChI is InChI=1S/C32H50N6O5/c1-22(2)42-31(41)36-16-13-25(14-17-36)23(3)10-9-11-24-18-33-29(34-19-24)37-20-26(35-30(40)43-32(4,5)6)27(21-37)38-15-8-7-12-28(38)39/h18-19,22-23,25-26H,7-17,20-21H2,1-6H3/p+1/b38-27-.
What are the key properties of propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate has a molecular weight of 599.80 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91571677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).