tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate

C27H30ClN5O7S — CID 87645244

IUPACtert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate
SMILESCC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OCCCNC(=O)OC(C)(C)C)C1=S(=O)=O
InChIInChI=1S/C27H30ClN5O7S/c1-16-8-10-18(22(23(16)41(37)38)39-14-6-13-30-26(36)40-27(2,3)4)24(34)32-19-7-5-12-29-21(19)25(35)33-20-11-9-17(28)15-31-20/h5,7-12,15,22H,6,13-14H2,1-4H3,(H,30,36)(H,32,34)(H,31,33,35)
InChIKeyYVOJKYKMDSUFFK-UHFFFAOYSA-N
MW604.09 g/mol
LogP3.56
Rot. Bonds9

About tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate

tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate (PubChem CID 87645244) has the molecular formula C27H30ClN5O7S and a molecular weight of 604.09 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate
PubChem CID87645244
Molecular FormulaC27H30ClN5O7S
Molecular Weight604.09 g/mol
Exact Mass603.16
IUPAC Nametert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate
SMILESCC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OCCCNC(=O)OC(C)(C)C)C1=S(=O)=O
InChIInChI=1S/C27H30ClN5O7S/c1-16-8-10-18(22(23(16)41(37)38)39-14-6-13-30-26(36)40-27(2,3)4)24(34)32-19-7-5-12-29-21(19)25(35)33-20-11-9-17(28)15-31-20/h5,7-12,15,22H,6,13-14H2,1-4H3,(H,30,36)(H,32,34)(H,31,33,35)
InChIKeyYVOJKYKMDSUFFK-UHFFFAOYSA-N
XLogP3.56
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.09
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide
CID 87645239
tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
CID 87645375
3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride
CID 87645504
N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 11475123
tert-butyl N-[4-[(2-methyl-3-pyridinyl)amino]-4-oxobutyl]carbamate
CID 79042869
1-(5-chloro-2-pyridinyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108884029
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 21072729
N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide
CID 68982627
tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate
CID 140514569
N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
CID 68836303
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
1-(5-chloro-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate (CID 87645244) is tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate is CC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OCCCNC(=O)OC(C)(C)C)C1=S(=O)=O.
What is the InChIKey of tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate?
The InChIKey is YVOJKYKMDSUFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O7S/c1-16-8-10-18(22(23(16)41(37)38)39-14-6-13-30-26(36)40-27(2,3)4)24(34)32-19-7-5-12-29-21(19)25(35)33-20-11-9-17(28)15-31-20/h5,7-12,15,22H,6,13-14H2,1-4H3,(H,30,36)(H,32,34)(H,31,33,35).
What are the key properties of tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate?
tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate has a molecular weight of 604.09 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate is sourced from PubChem (CID 87645244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).