N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide

C27H36FN7O4S — CID 126679444

IUPACN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccccc2)s1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C27H36FN7O4S/c1-16(2)22(34-24(38)25-32-15-21(40-25)17-8-4-3-5-9-17)26(39)35-13-7-11-19(35)23(37)33-18(20(36)14-28)10-6-12-31-27(29)30/h3-5,8-9,15-16,18-19,22H,6-7,10-14H2,1-2H3,(H,33,37)(H,34,38)(H4,29,30,31)/t18-,19-,22-/m0/s1
InChIKeyXPAXBFLMLPHQFK-IPJJNNNSSA-N
MW573.70 g/mol
LogP1.63
Rot. Bonds13

About N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide

N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 126679444) has the molecular formula C27H36FN7O4S and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide
PubChem CID126679444
Molecular FormulaC27H36FN7O4S
Molecular Weight573.70 g/mol
Exact Mass573.25
IUPAC NameN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccccc2)s1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C27H36FN7O4S/c1-16(2)22(34-24(38)25-32-15-21(40-25)17-8-4-3-5-9-17)26(39)35-13-7-11-19(35)23(37)33-18(20(36)14-28)10-6-12-31-27(29)30/h3-5,8-9,15-16,18-19,22H,6-7,10-14H2,1-2H3,(H,33,37)(H,34,38)(H4,29,30,31)/t18-,19-,22-/m0/s1
InChIKeyXPAXBFLMLPHQFK-IPJJNNNSSA-N
XLogP1.63
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide (CID 126679444) is N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide is CC(C)[C@H](NC(=O)c1ncc(-c2ccccc2)s1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is XPAXBFLMLPHQFK-IPJJNNNSSA-N. The full InChI is InChI=1S/C27H36FN7O4S/c1-16(2)22(34-24(38)25-32-15-21(40-25)17-8-4-3-5-9-17)26(39)35-13-7-11-19(35)23(37)33-18(20(36)14-28)10-6-12-31-27(29)30/h3-5,8-9,15-16,18-19,22H,6-7,10-14H2,1-2H3,(H,33,37)(H,34,38)(H4,29,30,31)/t18-,19-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide?
N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 573.70 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 126679444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).