tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate

C38H50N6O6 — CID 70092586

IUPACtert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)N(C)Cc1nc2ccccc2[nH]1)[C@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H50N6O6/c1-24(2)32(35(39)47)44(37(49)43(6)23-31-40-27-19-13-14-20-28(27)41-31)30(22-26-17-11-8-12-18-26)34(46)33(45)29(21-25-15-9-7-10-16-25)42-36(48)50-38(3,4)5/h7-20,24,29-30,32-34,45-46H,21-23H2,1-6H3,(H2,39,47)(H,40,41)(H,42,48)/t29-,30+,32-,33+,34-/m0/s1
InChIKeyQEFGPRYTJAMSKR-LPRPMLJWSA-N
MW686.85 g/mol
LogP4.40
Rot. Bonds14

About tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 70092586) has the molecular formula C38H50N6O6 and a molecular weight of 686.85 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID70092586
Molecular FormulaC38H50N6O6
Molecular Weight686.85 g/mol
Exact Mass686.38
IUPAC Nametert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)N(C)Cc1nc2ccccc2[nH]1)[C@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H50N6O6/c1-24(2)32(35(39)47)44(37(49)43(6)23-31-40-27-19-13-14-20-28(27)41-31)30(22-26-17-11-8-12-18-26)34(46)33(45)29(21-25-15-9-7-10-16-25)42-36(48)50-38(3,4)5/h7-20,24,29-30,32-34,45-46H,21-23H2,1-6H3,(H2,39,47)(H,40,41)(H,42,48)/t29-,30+,32-,33+,34-/m0/s1
InChIKeyQEFGPRYTJAMSKR-LPRPMLJWSA-N
XLogP4.40
TPSA174.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.85
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
tert-butyl N-[(E,2S,3S,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
CID 5327470
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10078188
pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
CID 57065269
tert-butyl N-[(2R,3R)-3-hydroxy-4-indazol-2-yl-1-phenylbutan-2-yl]carbamate
CID 66703773
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57366701
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 70092586) is tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@@H](C(N)=O)N(C(=O)N(C)Cc1nc2ccccc2[nH]1)[C@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is QEFGPRYTJAMSKR-LPRPMLJWSA-N. The full InChI is InChI=1S/C38H50N6O6/c1-24(2)32(35(39)47)44(37(49)43(6)23-31-40-27-19-13-14-20-28(27)41-31)30(22-26-17-11-8-12-18-26)34(46)33(45)29(21-25-15-9-7-10-16-25)42-36(48)50-38(3,4)5/h7-20,24,29-30,32-34,45-46H,21-23H2,1-6H3,(H2,39,47)(H,40,41)(H,42,48)/t29-,30+,32-,33+,34-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 686.85 g/mol, XLogP of 4.40, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 70092586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).