benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C45H57N5O7 — CID 70056940

IUPACbenzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C(NCc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C45H57N5O7/c1-31(2)38(42(53)47-28-34-22-14-8-15-23-34)50-43(54)39(46-27-33-20-12-7-13-21-33)40(51)36(26-32-18-10-6-11-19-32)48-41(52)37(30-57-45(3,4)5)49-44(55)56-29-35-24-16-9-17-25-35/h6-25,31,36-40,46,51H,26-30H2,1-5H3,(H,47,53)(H,48,52)(H,49,55)(H,50,54)/t36-,37-,38-,39?,40?/m0/s1
InChIKeyGVTMPNCGNLNMDL-AKDPAIGTSA-N
MW779.98 g/mol
LogP4.80
Rot. Bonds20

About benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 70056940) has the molecular formula C45H57N5O7 and a molecular weight of 779.98 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
PubChem CID70056940
Molecular FormulaC45H57N5O7
Molecular Weight779.98 g/mol
Exact Mass779.43
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C(NCc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C45H57N5O7/c1-31(2)38(42(53)47-28-34-22-14-8-15-23-34)50-43(54)39(46-27-33-20-12-7-13-21-33)40(51)36(26-32-18-10-6-11-19-32)48-41(52)37(30-57-45(3,4)5)49-44(55)56-29-35-24-16-9-17-25-35/h6-25,31,36-40,46,51H,26-30H2,1-5H3,(H,47,53)(H,48,52)(H,49,55)(H,50,54)/t36-,37-,38-,39?,40?/m0/s1
InChIKeyGVTMPNCGNLNMDL-AKDPAIGTSA-N
XLogP4.80
TPSA167.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.98
LogP ≤ 54.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20832593
benzyl N-[1-[[4-(benzylamino)-5-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21146241
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59986374
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10369254
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate
CID 54428006
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 70056940) is benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)C(NCc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The InChIKey is GVTMPNCGNLNMDL-AKDPAIGTSA-N. The full InChI is InChI=1S/C45H57N5O7/c1-31(2)38(42(53)47-28-34-22-14-8-15-23-34)50-43(54)39(46-27-33-20-12-7-13-21-33)40(51)36(26-32-18-10-6-11-19-32)48-41(52)37(30-57-45(3,4)5)49-44(55)56-29-35-24-16-9-17-25-35/h6-25,31,36-40,46,51H,26-30H2,1-5H3,(H,47,53)(H,48,52)(H,49,55)(H,50,54)/t36-,37-,38-,39?,40?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 779.98 g/mol, XLogP of 4.80, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70056940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).