benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid

C77H104N6O6 — CID 159045122

IUPACbenzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid
SMILESCCC[C@H](C)CN.C[C@@H](CCNC(=O)OCc1ccccc1)CNC(=O)C(CCc1ccccc1)CCc1ccccc1.NCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1.O=C(O)C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C31H38N2O3.C22H31N3O.C18H20O2.C6H15N/c1-25(21-22-32-31(35)36-24-28-15-9-4-10-16-28)23-33-30(34)29(19-17-26-11-5-2-6-12-26)20-18-27-13-7-3-8-14-27;23-16-15-21(24)17-25-22(26)20(13-11-18-7-3-1-4-8-18)14-12-19-9-5-2-6-10-19;19-18(20)17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-4-6(2)5-7/h2-16,25,29H,17-24H2,1H3,(H,32,35)(H,33,34);1-10,20-21H,11-17,23-24H2,(H,25,26);1-10,17H,11-14H2,(H,19,20);6H,3-5,7H2,1-2H3/t25-;21-;;6-/m00.0/s1
InChIKeyJWOCFOLBZJLDGF-WVBHIGPBSA-N
MW1209.72 g/mol
LogP13.93
Rot. Bonds35

About benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid

benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid (PubChem CID 159045122) has the molecular formula C77H104N6O6 and a molecular weight of 1209.72 g/mol. Its IUPAC name is benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid
PubChem CID159045122
Molecular FormulaC77H104N6O6
Molecular Weight1209.72 g/mol
Exact Mass1208.80
IUPAC Namebenzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid
SMILESCCC[C@H](C)CN.C[C@@H](CCNC(=O)OCc1ccccc1)CNC(=O)C(CCc1ccccc1)CCc1ccccc1.NCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1.O=C(O)C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C31H38N2O3.C22H31N3O.C18H20O2.C6H15N/c1-25(21-22-32-31(35)36-24-28-15-9-4-10-16-28)23-33-30(34)29(19-17-26-11-5-2-6-12-26)20-18-27-13-7-3-8-14-27;23-16-15-21(24)17-25-22(26)20(13-11-18-7-3-1-4-8-18)14-12-19-9-5-2-6-10-19;19-18(20)17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-4-6(2)5-7/h2-16,25,29H,17-24H2,1H3,(H,32,35)(H,33,34);1-10,20-21H,11-17,23-24H2,(H,25,26);1-10,17H,11-14H2,(H,19,20);6H,3-5,7H2,1-2H3/t25-;21-;;6-/m00.0/s1
InChIKeyJWOCFOLBZJLDGF-WVBHIGPBSA-N
XLogP13.93
TPSA211.89 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.72
LogP ≤ 513.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid with MolForge

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Related Compounds

N-[(2S)-3-amino-2-methylpropyl]-4-phenyl-2-(2-phenylethyl)butanamide;tert-butyl N-[(2R)-3-amino-2-methylpropyl]carbamate;tert-butyl N-[(2R)-2-methyl-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propyl]carbamate;N-[(2S)-2,3-diaminopropyl]-4-phenyl-2-(2-phenylethyl)butanamide;4-phenyl-2-(2-phenylethyl)butanoic acid
CID 158854433
benzyl N-[(3R)-3-methyl-4-(2-methylpropylamino)butyl]carbamate
CID 134268781
2-hydroxy-5-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12647876
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
CID 70521661
2-amino-N-(2-methyl-3-phenylmethoxypropyl)pentanamide;hydrochloride
CID 119304384
tert-butyl N-[2-amino-3-(phenylmethoxycarbonylamino)propyl]-N-propylcarbamate
CID 118230319

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid?
The IUPAC name of benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid (CID 159045122) is benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid is CCC[C@H](C)CN.C[C@@H](CCNC(=O)OCc1ccccc1)CNC(=O)C(CCc1ccccc1)CCc1ccccc1.NCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1.O=C(O)C(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid?
The InChIKey is JWOCFOLBZJLDGF-WVBHIGPBSA-N. The full InChI is InChI=1S/C31H38N2O3.C22H31N3O.C18H20O2.C6H15N/c1-25(21-22-32-31(35)36-24-28-15-9-4-10-16-28)23-33-30(34)29(19-17-26-11-5-2-6-12-26)20-18-27-13-7-3-8-14-27;23-16-15-21(24)17-25-22(26)20(13-11-18-7-3-1-4-8-18)14-12-19-9-5-2-6-10-19;19-18(20)17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-4-6(2)5-7/h2-16,25,29H,17-24H2,1H3,(H,32,35)(H,33,34);1-10,20-21H,11-17,23-24H2,(H,25,26);1-10,17H,11-14H2,(H,19,20);6H,3-5,7H2,1-2H3/t25-;21-;;6-/m00.0/s1.
What are the key properties of benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid?
benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid has a molecular weight of 1209.72 g/mol, XLogP of 13.93, 35 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-methyl-4-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]butyl]carbamate;N-[(2S)-2,4-diaminobutyl]-4-phenyl-2-(2-phenylethyl)butanamide;(2S)-2-methylpentan-1-amine;4-phenyl-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 159045122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).