N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-methylpyrazole-4-carboxamide

C22H35FN8O4 — CID 126678601

IUPACN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnn(C)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C22H35FN8O4/c1-13(2)18(29-19(33)14-11-27-30(3)12-14)21(35)31-9-5-7-16(31)20(34)28-15(17(32)10-23)6-4-8-26-22(24)25/h11-13,15-16,18H,4-10H2,1-3H3,(H,28,34)(H,29,33)(H4,24,25,26)/t15-,16-,18-/m0/s1
InChIKeyUTMNTJWVZBZFFO-BQFCYCMXSA-N
MW494.57 g/mol
LogP-0.76
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]-1-methylpyrazole-4-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]-1-methylpyrazole-4-carboxamide (PubChem CID 126678601) has the molecular formula C22H35FN8O4 and a molecular weight of 494.57 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]-1-methylpyrazole-4-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]-1-methylpyrazole-4-carboxamide
PubChem CID126678601
Molecular FormulaC22H35FN8O4
Molecular Weight494.57 g/mol
Exact Mass494.28
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]-1-methylpyrazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnn(C)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C22H35FN8O4/c1-13(2)18(29-19(33)14-11-27-30(3)12-14)21(35)31-9-5-7-16(31)20(34)28-15(17(32)10-23)6-4-8-26-22(24)25/h11-13,15-16,18H,4-10H2,1-3H3,(H,28,34)(H,29,33)(H4,24,25,26)/t15-,16-,18-/m0/s1
InChIKeyUTMNTJWVZBZFFO-BQFCYCMXSA-N
XLogP-0.76
TPSA177.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 5-0.76
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]-1-methylpyrazole-4-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]-1-methylpyrazole-4-carboxamide (CID 126678601) 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]-1-methylpyrazole-4-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]-1-methylpyrazole-4-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]-1-methylpyrazole-4-carboxamide is CC(C)[C@H](NC(=O)c1cnn(C)c1)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]-1-methylpyrazole-4-carboxamide?
The InChIKey is UTMNTJWVZBZFFO-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H35FN8O4/c1-13(2)18(29-19(33)14-11-27-30(3)12-14)21(35)31-9-5-7-16(31)20(34)28-15(17(32)10-23)6-4-8-26-22(24)25/h11-13,15-16,18H,4-10H2,1-3H3,(H,28,34)(H,29,33)(H4,24,25,26)/t15-,16-,18-/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]-1-methylpyrazole-4-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]-1-methylpyrazole-4-carboxamide has a molecular weight of 494.57 g/mol, XLogP of -0.76, 12 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]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 126678601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).