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

C40H55N5O6 — CID 21146241

IUPACbenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(NCc1ccccc1)C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/t31?,32?,33-,34?,35?/m1/s1
InChIKeySHXKZMZCHBAQLN-PCCHPVDISA-N
MW701.91 g/mol
LogP4.24
Rot. Bonds17

About 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

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 (PubChem CID 21146241) has the molecular formula C40H55N5O6 and a molecular weight of 701.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID21146241
Molecular FormulaC40H55N5O6
Molecular Weight701.91 g/mol
Exact Mass701.42
IUPAC Namebenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(NCc1ccccc1)C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/t31?,32?,33-,34?,35?/m1/s1
InChIKeySHXKZMZCHBAQLN-PCCHPVDISA-N
XLogP4.24
TPSA157.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

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-[(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
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-[[(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
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
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
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 57136925
methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate
CID 21148484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(NCc1ccccc1)C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is SHXKZMZCHBAQLN-PCCHPVDISA-N. The full InChI is InChI=1S/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/t31?,32?,33-,34?,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 701.91 g/mol, XLogP of 4.24, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21146241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).