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

C27H36FN7O4 — CID 126679423

IUPACN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]quinoline-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C27H36FN7O4/c1-16(2)23(34-24(37)18-13-17-7-3-4-8-19(17)32-15-18)26(39)35-12-6-10-21(35)25(38)33-20(22(36)14-28)9-5-11-31-27(29)30/h3-4,7-8,13,15-16,20-21,23H,5-6,9-12,14H2,1-2H3,(H,33,38)(H,34,37)(H4,29,30,31)/t20-,21-,23-/m0/s1
InChIKeyRRMXEGOEMYSDGE-FUDKSRODSA-N
MW541.63 g/mol
LogP1.06
Rot. Bonds12

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]quinoline-3-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]quinoline-3-carboxamide (PubChem CID 126679423) has the molecular formula C27H36FN7O4 and a molecular weight of 541.63 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]quinoline-3-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]quinoline-3-carboxamide
PubChem CID126679423
Molecular FormulaC27H36FN7O4
Molecular Weight541.63 g/mol
Exact Mass541.28
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]quinoline-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C27H36FN7O4/c1-16(2)23(34-24(37)18-13-17-7-3-4-8-19(17)32-15-18)26(39)35-12-6-10-21(35)25(38)33-20(22(36)14-28)9-5-11-31-27(29)30/h3-4,7-8,13,15-16,20-21,23H,5-6,9-12,14H2,1-2H3,(H,33,38)(H,34,37)(H4,29,30,31)/t20-,21-,23-/m0/s1
InChIKeyRRMXEGOEMYSDGE-FUDKSRODSA-N
XLogP1.06
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]quinoline-3-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]quinoline-3-carboxamide (CID 126679423) 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]quinoline-3-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]quinoline-3-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]quinoline-3-carboxamide is CC(C)[C@H](NC(=O)c1cnc2ccccc2c1)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]quinoline-3-carboxamide?
The InChIKey is RRMXEGOEMYSDGE-FUDKSRODSA-N. The full InChI is InChI=1S/C27H36FN7O4/c1-16(2)23(34-24(37)18-13-17-7-3-4-8-19(17)32-15-18)26(39)35-12-6-10-21(35)25(38)33-20(22(36)14-28)9-5-11-31-27(29)30/h3-4,7-8,13,15-16,20-21,23H,5-6,9-12,14H2,1-2H3,(H,33,38)(H,34,37)(H4,29,30,31)/t20-,21-,23-/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]quinoline-3-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]quinoline-3-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 1.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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]quinoline-3-carboxamide is sourced from PubChem (CID 126679423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).