tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate

C31H45FN6O7S — CID 86616993

IUPACtert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOCCN(CC1CC1C)c1cc(C(=O)NNC(=O)[C@@](C)(Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H45FN6O7S/c1-20-15-23(20)19-38(13-14-44-7)26-17-22(16-25(33-26)37(6)46(8,42)43)27(39)35-36-28(40)31(5,34-29(41)45-30(2,3)4)18-21-9-11-24(32)12-10-21/h9-12,16-17,20,23H,13-15,18-19H2,1-8H3,(H,34,41)(H,35,39)(H,36,40)/t20?,23?,31-/m1/s1
InChIKeyNUUVRYREZBTKTP-JQIQODDMSA-N
MW664.80 g/mol
LogP3.01
Rot. Bonds13

About tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 86616993) has the molecular formula C31H45FN6O7S and a molecular weight of 664.80 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID86616993
Molecular FormulaC31H45FN6O7S
Molecular Weight664.80 g/mol
Exact Mass664.31
IUPAC Nametert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOCCN(CC1CC1C)c1cc(C(=O)NNC(=O)[C@@](C)(Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H45FN6O7S/c1-20-15-23(20)19-38(13-14-44-7)26-17-22(16-25(33-26)37(6)46(8,42)43)27(39)35-36-28(40)31(5,34-29(41)45-30(2,3)4)18-21-9-11-24(32)12-10-21/h9-12,16-17,20,23H,13-15,18-19H2,1-8H3,(H,34,41)(H,35,39)(H,36,40)/t20?,23?,31-/m1/s1
InChIKeyNUUVRYREZBTKTP-JQIQODDMSA-N
XLogP3.01
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.80
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 86616993) is tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate is COCCN(CC1CC1C)c1cc(C(=O)NNC(=O)[C@@](C)(Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is NUUVRYREZBTKTP-JQIQODDMSA-N. The full InChI is InChI=1S/C31H45FN6O7S/c1-20-15-23(20)19-38(13-14-44-7)26-17-22(16-25(33-26)37(6)46(8,42)43)27(39)35-36-28(40)31(5,34-29(41)45-30(2,3)4)18-21-9-11-24(32)12-10-21/h9-12,16-17,20,23H,13-15,18-19H2,1-8H3,(H,34,41)(H,35,39)(H,36,40)/t20?,23?,31-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 664.80 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86616993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).