[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid

C19H31FN6O5 — CID 135315242

IUPAC[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)O)CCCC1)C(=O)CF
InChIInChI=1S/C19H31FN6O5/c20-11-14(27)12(5-3-9-23-17(21)22)24-15(28)13-6-4-10-26(13)16(29)19(25-18(30)31)7-1-2-8-19/h12-13,25H,1-11H2,(H,24,28)(H,30,31)(H4,21,22,23)/t12?,13-/m0/s1
InChIKeyHTLOJHVBPDGTSB-ABLWVSNPSA-N
MW442.49 g/mol
LogP-0.37
Rot. Bonds10

About [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid

[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid (PubChem CID 135315242) has the molecular formula C19H31FN6O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
PubChem CID135315242
Molecular FormulaC19H31FN6O5
Molecular Weight442.49 g/mol
Exact Mass442.23
IUPAC Name[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)O)CCCC1)C(=O)CF
InChIInChI=1S/C19H31FN6O5/c20-11-14(27)12(5-3-9-23-17(21)22)24-15(28)13-6-4-10-26(13)16(29)19(25-18(30)31)7-1-2-8-19/h12-13,25H,1-11H2,(H,24,28)(H,30,31)(H4,21,22,23)/t12?,13-/m0/s1
InChIKeyHTLOJHVBPDGTSB-ABLWVSNPSA-N
XLogP-0.37
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 126678432
(2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 126678433
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315656
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 163893375
(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 154984654
(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 135315127
[2-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamic acid
CID 135315281
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 11272496
(2S)-2-[[(2S)-1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173100088
(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 154984749
(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 126679954

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?
The IUPAC name of [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid (CID 135315242) is [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid.
What is the SMILES notation for [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?
The canonical SMILES for [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid is NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)O)CCCC1)C(=O)CF.
What is the InChIKey of [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?
The InChIKey is HTLOJHVBPDGTSB-ABLWVSNPSA-N. The full InChI is InChI=1S/C19H31FN6O5/c20-11-14(27)12(5-3-9-23-17(21)22)24-15(28)13-6-4-10-26(13)16(29)19(25-18(30)31)7-1-2-8-19/h12-13,25H,1-11H2,(H,24,28)(H,30,31)(H4,21,22,23)/t12?,13-/m0/s1.
What are the key properties of [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid has a molecular weight of 442.49 g/mol, XLogP of -0.37, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 135315242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).