[(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate

C36H43N3O6 — CID 173357658

IUPAC[(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(OC=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H43N3O6/c1-36(2,3)45-35(43)39(4)30(22-24-14-6-5-7-15-24)34(42)38-29(20-12-13-21-37)32(41)33(44-23-40)31-27-18-10-8-16-25(27)26-17-9-11-19-28(26)31/h5-11,14-19,23,29-31,33H,12-13,20-22,37H2,1-4H3,(H,38,42)/t29-,30-,33?/m0/s1
InChIKeyAKOQNCRUUDLFND-BVKSZRQYSA-N
MW613.76 g/mol
LogP5.00
Rot. Bonds14

About [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate

[(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate (PubChem CID 173357658) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate.

Molecular Properties

Compound Name[(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate
PubChem CID173357658
Molecular FormulaC36H43N3O6
Molecular Weight613.76 g/mol
Exact Mass613.32
IUPAC Name[(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(OC=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H43N3O6/c1-36(2,3)45-35(43)39(4)30(22-24-14-6-5-7-15-24)34(42)38-29(20-12-13-21-37)32(41)33(44-23-40)31-27-18-10-8-16-25(27)26-17-9-11-19-28(26)31/h5-11,14-19,23,29-31,33H,12-13,20-22,37H2,1-4H3,(H,38,42)/t29-,30-,33?/m0/s1
InChIKeyAKOQNCRUUDLFND-BVKSZRQYSA-N
XLogP5.00
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 134213511
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
(2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 101173540
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175077000
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate?
The IUPAC name of [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate (CID 173357658) is [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate.
What is the SMILES notation for [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate?
The canonical SMILES for [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(OC=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate?
The InChIKey is AKOQNCRUUDLFND-BVKSZRQYSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-36(2,3)45-35(43)39(4)30(22-24-14-6-5-7-15-24)34(42)38-29(20-12-13-21-37)32(41)33(44-23-40)31-27-18-10-8-16-25(27)26-17-9-11-19-28(26)31/h5-11,14-19,23,29-31,33H,12-13,20-22,37H2,1-4H3,(H,38,42)/t29-,30-,33?/m0/s1.
What are the key properties of [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate?
[(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate has a molecular weight of 613.76 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-amino-1-(9H-fluoren-9-yl)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] formate is sourced from PubChem (CID 173357658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).