(3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C24H34ClFN6O5 — CID 126678586

IUPAC(3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1cccc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34ClFN6O5/c1-24(2,31-23(36)37-14-15-6-3-7-16(25)12-15)21(35)32-11-5-9-18(32)20(34)30-17(19(33)13-26)8-4-10-29-22(27)28/h3,6-7,12,17-18H,4-5,8-11,13-14H2,1-2H3,(H,30,34)(H,31,36)(H4,27,28,29)/t17-,18-/m0/s1
InChIKeyBSBIIRDXIAFYDV-ROUUACIJSA-N
MW541.02 g/mol
LogP1.41
Rot. Bonds12

About (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 126678586) has the molecular formula C24H34ClFN6O5 and a molecular weight of 541.02 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID126678586
Molecular FormulaC24H34ClFN6O5
Molecular Weight541.02 g/mol
Exact Mass540.23
IUPAC Name(3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1cccc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H34ClFN6O5/c1-24(2,31-23(36)37-14-15-6-3-7-16(25)12-15)21(35)32-11-5-9-18(32)20(34)30-17(19(33)13-26)8-4-10-29-22(27)28/h3,6-7,12,17-18H,4-5,8-11,13-14H2,1-2H3,(H,30,34)(H,31,36)(H4,27,28,29)/t17-,18-/m0/s1
InChIKeyBSBIIRDXIAFYDV-ROUUACIJSA-N
XLogP1.41
TPSA169.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.02
LogP ≤ 51.41
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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Related Compounds

(2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 135315176
[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
benzyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 54077162
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129275051
(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 135315127
(2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide
CID 135315109
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 154984654
(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
benzyl N-[(1R)-2-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]-4-[4-[(1S)-2-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]carbamate
CID 126678496

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 126678586) is (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(NC(=O)OCc1cccc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is BSBIIRDXIAFYDV-ROUUACIJSA-N. The full InChI is InChI=1S/C24H34ClFN6O5/c1-24(2,31-23(36)37-14-15-6-3-7-16(25)12-15)21(35)32-11-5-9-18(32)20(34)30-17(19(33)13-26)8-4-10-29-22(27)28/h3,6-7,12,17-18H,4-5,8-11,13-14H2,1-2H3,(H,30,34)(H,31,36)(H4,27,28,29)/t17-,18-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 541.02 g/mol, XLogP of 1.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126678586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).