[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C22H31FN6O5 — CID 135315656

IUPAC[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)O)C(=O)CF
InChIInChI=1S/C22H31FN6O5/c23-13-18(30)15(8-4-10-26-21(24)25)27-19(31)17-9-5-11-29(17)20(32)16(28-22(33)34)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,28H,4-5,8-13H2,(H,27,31)(H,33,34)(H4,24,25,26)/t15?,16?,17-/m0/s1
InChIKeyFLMCOGCNDXAKKD-JCYILVPMSA-N
MW478.53 g/mol
LogP-0.07
Rot. Bonds12

About [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 135315656) has the molecular formula C22H31FN6O5 and a molecular weight of 478.53 g/mol. Its IUPAC name is [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID135315656
Molecular FormulaC22H31FN6O5
Molecular Weight478.53 g/mol
Exact Mass478.23
IUPAC Name[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)O)C(=O)CF
InChIInChI=1S/C22H31FN6O5/c23-13-18(30)15(8-4-10-26-21(24)25)27-19(31)17-9-5-11-29(17)20(32)16(28-22(33)34)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,28H,4-5,8-13H2,(H,27,31)(H,33,34)(H4,24,25,26)/t15?,16?,17-/m0/s1
InChIKeyFLMCOGCNDXAKKD-JCYILVPMSA-N
XLogP-0.07
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 5-0.07
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

[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-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 135315127
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
[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
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22650383
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350
(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 170995100
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490500
(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one
CID 87216305
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4S)-1-chloro-7-(diaminomethylideneamino)-2,3-dioxoheptan-4-yl]pyrrolidine-2-carboxamide
CID 22844432

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [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) is [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)O)C(=O)CF.
What is the InChIKey of [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is FLMCOGCNDXAKKD-JCYILVPMSA-N. The full InChI is InChI=1S/C22H31FN6O5/c23-13-18(30)15(8-4-10-26-21(24)25)27-19(31)17-9-5-11-29(17)20(32)16(28-22(33)34)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,28H,4-5,8-13H2,(H,27,31)(H,33,34)(H4,24,25,26)/t15?,16?,17-/m0/s1.
What are the key properties of [1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 478.53 g/mol, XLogP of -0.07, 12 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]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 135315656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).