tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C34H48N6O5S — CID 18655586

IUPACtert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H48N6O5S/c1-22(2)29(39-32(43)40(6)20-26-21-46-31(35)37-26)30(42)36-25(17-23-13-9-7-10-14-23)19-28(41)27(18-24-15-11-8-12-16-24)38-33(44)45-34(3,4)5/h7-16,21-22,25,27-29,41H,17-20H2,1-6H3,(H2,35,37)(H,36,42)(H,38,44)(H,39,43)/t25-,27-,28-,29-/m0/s1
InChIKeyNJPXDLXFJQLFPE-AMEOFWRWSA-N
MW652.86 g/mol
LogP4.51
Rot. Bonds14

About tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 18655586) has the molecular formula C34H48N6O5S and a molecular weight of 652.86 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID18655586
Molecular FormulaC34H48N6O5S
Molecular Weight652.86 g/mol
Exact Mass652.34
IUPAC Nametert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H48N6O5S/c1-22(2)29(39-32(43)40(6)20-26-21-46-31(35)37-26)30(42)36-25(17-23-13-9-7-10-14-23)19-28(41)27(18-24-15-11-8-12-16-24)38-33(44)45-34(3,4)5/h7-16,21-22,25,27-29,41H,17-20H2,1-6H3,(H2,35,37)(H,36,42)(H,38,44)(H,39,43)/t25-,27-,28-,29-/m0/s1
InChIKeyNJPXDLXFJQLFPE-AMEOFWRWSA-N
XLogP4.51
TPSA158.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.86
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 71749331
N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 139901443
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 135172324
(4,5-13C2)1,3-thiazol-5-yl(113C)methyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 163285298
1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22863018
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862995
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-but-2-en-2-yl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57320215
1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862934
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862984
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(cyclohexylmethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 18655586) is tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is NJPXDLXFJQLFPE-AMEOFWRWSA-N. The full InChI is InChI=1S/C34H48N6O5S/c1-22(2)29(39-32(43)40(6)20-26-21-46-31(35)37-26)30(42)36-25(17-23-13-9-7-10-14-23)19-28(41)27(18-24-15-11-8-12-16-24)38-33(44)45-34(3,4)5/h7-16,21-22,25,27-29,41H,17-20H2,1-6H3,(H2,35,37)(H,36,42)(H,38,44)(H,39,43)/t25-,27-,28-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 652.86 g/mol, XLogP of 4.51, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 18655586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).