[(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C25H34N6O6S — CID 69250409

IUPAC[(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCC1CC1CN(C)c1cc(C(=O)NNC(=O)[C@@](C)(Cc2ccccc2)NC(=O)O)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H34N6O6S/c1-16-11-19(16)15-30(3)20-12-18(13-21(26-20)31(4)38(5,36)37)22(32)28-29-23(33)25(2,27-24(34)35)14-17-9-7-6-8-10-17/h6-10,12-13,16,19,27H,11,14-15H2,1-5H3,(H,28,32)(H,29,33)(H,34,35)/t16?,19?,25-/m1/s1
InChIKeyLRZWHXXMCUPBNJ-IXEKPQPNSA-N
MW546.65 g/mol
LogP1.60
Rot. Bonds10

About [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 69250409) has the molecular formula C25H34N6O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID69250409
Molecular FormulaC25H34N6O6S
Molecular Weight546.65 g/mol
Exact Mass546.23
IUPAC Name[(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCC1CC1CN(C)c1cc(C(=O)NNC(=O)[C@@](C)(Cc2ccccc2)NC(=O)O)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H34N6O6S/c1-16-11-19(16)15-30(3)20-12-18(13-21(26-20)31(4)38(5,36)37)22(32)28-29-23(33)25(2,27-24(34)35)14-17-9-7-6-8-10-17/h6-10,12-13,16,19,27H,11,14-15H2,1-5H3,(H,28,32)(H,29,33)(H,34,35)/t16?,19?,25-/m1/s1
InChIKeyLRZWHXXMCUPBNJ-IXEKPQPNSA-N
XLogP1.60
TPSA161.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 69250409) is [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CC1CC1CN(C)c1cc(C(=O)NNC(=O)[C@@](C)(Cc2ccccc2)NC(=O)O)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is LRZWHXXMCUPBNJ-IXEKPQPNSA-N. The full InChI is InChI=1S/C25H34N6O6S/c1-16-11-19(16)15-30(3)20-12-18(13-21(26-20)31(4)38(5,36)37)22(32)28-29-23(33)25(2,27-24(34)35)14-17-9-7-6-8-10-17/h6-10,12-13,16,19,27H,11,14-15H2,1-5H3,(H,28,32)(H,29,33)(H,34,35)/t16?,19?,25-/m1/s1.
What are the key properties of [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 546.65 g/mol, XLogP of 1.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 69250409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).