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

C55H67F2N13O10 — CID 126678496

IUPACbenzyl 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
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(C2C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)N(C(=O)[C@H](NC(=O)OCc3ccccc3)c3cccnc3)C2)cc1)C(=O)CF
InChIInChI=1S/C55H67F2N13O10/c56-28-44(71)40(16-8-24-63-52(58)59)65-48(73)42-18-10-26-69(42)50(75)46(67-54(77)79-32-34-11-3-1-4-12-34)37-21-19-36(20-22-37)39-27-43(49(74)66-41(45(72)29-57)17-9-25-64-53(60)61)70(31-39)51(76)47(38-15-7-23-62-30-38)68-55(78)80-33-35-13-5-2-6-14-35/h1-7,11-15,19-23,30,39-43,46-47H,8-10,16-18,24-29,31-33H2,(H,65,73)(H,66,74)(H,67,77)(H,68,78)(H4,58,59,63)(H4,60,61,64)/t39?,40-,41-,42-,43-,46-,47+/m0/s1
InChIKeyQGQKRQSAGGMUFI-BJMQRHPOSA-N
MW1108.22 g/mol
LogP2.55
Rot. Bonds27

About 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

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 (PubChem CID 126678496) has the molecular formula C55H67F2N13O10 and a molecular weight of 1108.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID126678496
Molecular FormulaC55H67F2N13O10
Molecular Weight1108.22 g/mol
Exact Mass1107.51
IUPAC Namebenzyl 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
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(C2C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)N(C(=O)[C@H](NC(=O)OCc3ccccc3)c3cccnc3)C2)cc1)C(=O)CF
InChIInChI=1S/C55H67F2N13O10/c56-28-44(71)40(16-8-24-63-52(58)59)65-48(73)42-18-10-26-69(42)50(75)46(67-54(77)79-32-34-11-3-1-4-12-34)37-21-19-36(20-22-37)39-27-43(49(74)66-41(45(72)29-57)17-9-25-64-53(60)61)70(31-39)51(76)47(38-15-7-23-62-30-38)68-55(78)80-33-35-13-5-2-6-14-35/h1-7,11-15,19-23,30,39-43,46-47H,8-10,16-18,24-29,31-33H2,(H,65,73)(H,66,74)(H,67,77)(H,68,78)(H4,58,59,63)(H4,60,61,64)/t39?,40-,41-,42-,43-,46-,47+/m0/s1
InChIKeyQGQKRQSAGGMUFI-BJMQRHPOSA-N
XLogP2.55
TPSA351.31 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.22
LogP ≤ 52.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}

Analyze 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 with MolForge

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Related Compounds

[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
[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 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
(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
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 135315127
(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
benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155560932
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 155418176
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(C2C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)N(C(=O)[C@H](NC(=O)OCc3ccccc3)c3cccnc3)C2)cc1)C(=O)CF.
What is the InChIKey of 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?
The InChIKey is QGQKRQSAGGMUFI-BJMQRHPOSA-N. The full InChI is InChI=1S/C55H67F2N13O10/c56-28-44(71)40(16-8-24-63-52(58)59)65-48(73)42-18-10-26-69(42)50(75)46(67-54(77)79-32-34-11-3-1-4-12-34)37-21-19-36(20-22-37)39-27-43(49(74)66-41(45(72)29-57)17-9-25-64-53(60)61)70(31-39)51(76)47(38-15-7-23-62-30-38)68-55(78)80-33-35-13-5-2-6-14-35/h1-7,11-15,19-23,30,39-43,46-47H,8-10,16-18,24-29,31-33H2,(H,65,73)(H,66,74)(H,67,77)(H,68,78)(H4,58,59,63)(H4,60,61,64)/t39?,40-,41-,42-,43-,46-,47+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1108.22 g/mol, XLogP of 2.55, 27 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126678496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).