tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate

C27H30N6O8S — CID 165134583

IUPACtert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate
SMILESCN1C(=O)CN(c2cc(C3CC3)cn3cc(CN(C(=O)OC(C)(C)C)c4ccc(S(C)(=O)=O)c([N+](=O)[O-])c4)nc23)C1=O
InChIInChI=1S/C27H30N6O8S/c1-27(2,3)41-26(36)31(19-8-9-22(42(5,39)40)20(11-19)33(37)38)14-18-13-30-12-17(16-6-7-16)10-21(24(30)28-18)32-15-23(34)29(4)25(32)35/h8-13,16H,6-7,14-15H2,1-5H3
InChIKeyXRUSZFCOIDVXRT-UHFFFAOYSA-N
MW598.64 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate

tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate (PubChem CID 165134583) has the molecular formula C27H30N6O8S and a molecular weight of 598.64 g/mol. Its IUPAC name is tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate
PubChem CID165134583
Molecular FormulaC27H30N6O8S
Molecular Weight598.64 g/mol
Exact Mass598.18
IUPAC Nametert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate
SMILESCN1C(=O)CN(c2cc(C3CC3)cn3cc(CN(C(=O)OC(C)(C)C)c4ccc(S(C)(=O)=O)c([N+](=O)[O-])c4)nc23)C1=O
InChIInChI=1S/C27H30N6O8S/c1-27(2,3)41-26(36)31(19-8-9-22(42(5,39)40)20(11-19)33(37)38)14-18-13-30-12-17(16-6-7-16)10-21(24(30)28-18)32-15-23(34)29(4)25(32)35/h8-13,16H,6-7,14-15H2,1-5H3
InChIKeyXRUSZFCOIDVXRT-UHFFFAOYSA-N
XLogP3.86
TPSA164.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.64
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate (CID 165134583) is tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate is CN1C(=O)CN(c2cc(C3CC3)cn3cc(CN(C(=O)OC(C)(C)C)c4ccc(S(C)(=O)=O)c([N+](=O)[O-])c4)nc23)C1=O.
What is the InChIKey of tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate?
The InChIKey is XRUSZFCOIDVXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O8S/c1-27(2,3)41-26(36)31(19-8-9-22(42(5,39)40)20(11-19)33(37)38)14-18-13-30-12-17(16-6-7-16)10-21(24(30)28-18)32-15-23(34)29(4)25(32)35/h8-13,16H,6-7,14-15H2,1-5H3.
What are the key properties of tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate?
tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate has a molecular weight of 598.64 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(4-methylsulfonyl-3-nitrophenyl)carbamate is sourced from PubChem (CID 165134583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).