benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate

C25H35N3O5 — CID 164956762

IUPACbenzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate
SMILESCCCC[C@H](C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O5/c1-3-4-8-16(2)24(31)28-14-18-13-19(18)22(28)23(30)27-20(11-12-21(26)29)25(32)33-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-20,22H,3-4,8,11-15H2,1-2H3,(H2,26,29)(H,27,30)/t16-,18+,19+,20-,22-/m0/s1
InChIKeyAQGQVYVSYGBHHQ-VIKMOERWSA-N
MW457.57 g/mol
LogP2.15
Rot. Bonds12

About benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate

benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate (PubChem CID 164956762) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate
PubChem CID164956762
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Namebenzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate
SMILESCCCC[C@H](C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O5/c1-3-4-8-16(2)24(31)28-14-18-13-19(18)22(28)23(30)27-20(11-12-21(26)29)25(32)33-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-20,22H,3-4,8,11-15H2,1-2H3,(H2,26,29)(H,27,30)/t16-,18+,19+,20-,22-/m0/s1
InChIKeyAQGQVYVSYGBHHQ-VIKMOERWSA-N
XLogP2.15
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

[4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 53247985
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
CID 166013029
benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate
CID 164977448
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-5-amino-5-oxo-2-[(5-phenylfuran-2-carbonyl)amino]pentanoate
CID 69117368
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl 2-butylhexanoate
CID 175287311

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate (CID 164956762) is benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate is CCCC[C@H](C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate?
The InChIKey is AQGQVYVSYGBHHQ-VIKMOERWSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-3-4-8-16(2)24(31)28-14-18-13-19(18)22(28)23(30)27-20(11-12-21(26)29)25(32)33-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-20,22H,3-4,8,11-15H2,1-2H3,(H2,26,29)(H,27,30)/t16-,18+,19+,20-,22-/m0/s1.
What are the key properties of benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate?
benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate has a molecular weight of 457.57 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 164956762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).