[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C26H33N3O5 — CID 68534458

IUPAC[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCC[C@H](N)[C@H](OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C26H33N3O5/c1-2-9-21(27)23(24(30)28-20-14-15-20)34-25(31)22(16-18-10-5-3-6-11-18)29-26(32)33-17-19-12-7-4-8-13-19/h3-8,10-13,20-23H,2,9,14-17,27H2,1H3,(H,28,30)(H,29,32)/t21-,22?,23-/m0/s1
InChIKeyQRWAHBUNZKVTPV-LIMDNCRJSA-N
MW467.57 g/mol
LogP2.84
Rot. Bonds12

About [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 68534458) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID68534458
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCC[C@H](N)[C@H](OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C26H33N3O5/c1-2-9-21(27)23(24(30)28-20-14-15-20)34-25(31)22(16-18-10-5-3-6-11-18)29-26(32)33-17-19-12-7-4-8-13-19/h3-8,10-13,20-23H,2,9,14-17,27H2,1H3,(H,28,30)(H,29,32)/t21-,22?,23-/m0/s1
InChIKeyQRWAHBUNZKVTPV-LIMDNCRJSA-N
XLogP2.84
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol
CID 157062970
benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 59716955
benzyl N-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamate
CID 71168695
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
benzyl N-[(2S)-1-(oxan-4-ylamino)-1-oxobutan-2-yl]carbamate
CID 118993050
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 18711713
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 68534458) is [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is CCC[C@H](N)[C@H](OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC1CC1.
What is the InChIKey of [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QRWAHBUNZKVTPV-LIMDNCRJSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-2-9-21(27)23(24(30)28-20-14-15-20)34-25(31)22(16-18-10-5-3-6-11-18)29-26(32)33-17-19-12-7-4-8-13-19/h3-8,10-13,20-23H,2,9,14-17,27H2,1H3,(H,28,30)(H,29,32)/t21-,22?,23-/m0/s1.
What are the key properties of [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 467.57 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 68534458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).