methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate

C25H33N5O8S — CID 76551969

IUPACmethyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)C(C)(Cc2ccccc2)NC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H33N5O8S/c1-24(2,3)38-23(34)27-25(4,15-16-11-9-8-10-12-16)22(33)29-28-20(31)17-13-18(21(32)37-6)26-19(14-17)30(5)39(7,35)36/h8-14H,15H2,1-7H3,(H,27,34)(H,28,31)(H,29,33)
InChIKeyNUTCXECVIYMKGZ-UHFFFAOYSA-N
MW563.63 g/mol
LogP1.55
Rot. Bonds8

About methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate

methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate (PubChem CID 76551969) has the molecular formula C25H33N5O8S and a molecular weight of 563.63 g/mol. Its IUPAC name is methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
PubChem CID76551969
Molecular FormulaC25H33N5O8S
Molecular Weight563.63 g/mol
Exact Mass563.20
IUPAC Namemethyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)C(C)(Cc2ccccc2)NC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H33N5O8S/c1-24(2,3)38-23(34)27-25(4,15-16-11-9-8-10-12-16)22(33)29-28-20(31)17-13-18(21(32)37-6)26-19(14-17)30(5)39(7,35)36/h8-14H,15H2,1-7H3,(H,27,34)(H,28,31)(H,29,33)
InChIKeyNUTCXECVIYMKGZ-UHFFFAOYSA-N
XLogP1.55
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 51.55
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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Related Compounds

[(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
methyl 6-[methyl(methylsulfonyl)amino]-4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
CID 76551970
methyl 3-[methyl(methylsulfonyl)amino]-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
CID 68704200
tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 77408182
methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
CID 123860703
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-2-carboxylate
CID 178148128
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 141150302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate (CID 76551969) is methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate is COC(=O)c1cc(C(=O)NNC(=O)C(C)(Cc2ccccc2)NC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
The InChIKey is NUTCXECVIYMKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O8S/c1-24(2,3)38-23(34)27-25(4,15-16-11-9-8-10-12-16)22(33)29-28-20(31)17-13-18(21(32)37-6)26-19(14-17)30(5)39(7,35)36/h8-14H,15H2,1-7H3,(H,27,34)(H,28,31)(H,29,33).
What are the key properties of methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate has a molecular weight of 563.63 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]carbamoyl]-6-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 76551969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).