1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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

C45H64N6O5S3 — CID 42637792

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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
SMILESCCCCSC(CCC)O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C45H64N6O5S3/c1-8-10-22-57-40(17-9-2)56-39(38(24-34-20-15-12-16-21-34)49-45(54)55-28-37-26-46-30-59-37)25-35(23-33-18-13-11-14-19-33)47-42(52)41(31(3)4)50-44(53)51(7)27-36-29-58-43(48-36)32(5)6/h11-16,18-21,26,29-32,35,38-41H,8-10,17,22-25,27-28H2,1-7H3,(H,47,52)(H,49,54)(H,50,53)/t35-,38-,39-,40?,41-/m0/s1
InChIKeyURRLWQUJZKTYAD-XBRFPGKISA-N
MW865.24 g/mol
LogP9.59
Rot. Bonds25

About 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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 (PubChem CID 42637792) has the molecular formula C45H64N6O5S3 and a molecular weight of 865.24 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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
PubChem CID42637792
Molecular FormulaC45H64N6O5S3
Molecular Weight865.24 g/mol
Exact Mass864.41
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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
SMILESCCCCSC(CCC)O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C45H64N6O5S3/c1-8-10-22-57-40(17-9-2)56-39(38(24-34-20-15-12-16-21-34)49-45(54)55-28-37-26-46-30-59-37)25-35(23-33-18-13-11-14-19-33)47-42(52)41(31(3)4)50-44(53)51(7)27-36-29-58-43(48-36)32(5)6/h11-16,18-21,26,29-32,35,38-41H,8-10,17,22-25,27-28H2,1-7H3,(H,47,52)(H,49,54)(H,50,53)/t35-,38-,39-,40?,41-/m0/s1
InChIKeyURRLWQUJZKTYAD-XBRFPGKISA-N
XLogP9.59
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.24
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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 with MolForge

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Related Compounds

disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate
CID 11714923
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-thiazol-5-ylmethyl N-[(2R,5R)-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 59721272
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
CID 70876417
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-ethoxy-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]-N-methylcarbamate
CID 70829068
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-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 90236536
1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 59721363
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
CID 147352812
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-(2-propan-2-yl-1,3-thiazol-4-yl)carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-3-(1-phosphonooxyethoxy)hexan-2-yl]carbamate
CID 67235384
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
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721273

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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 42637792) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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 is CCCCSC(CCC)O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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?
The InChIKey is URRLWQUJZKTYAD-XBRFPGKISA-N. The full InChI is InChI=1S/C45H64N6O5S3/c1-8-10-22-57-40(17-9-2)56-39(38(24-34-20-15-12-16-21-34)49-45(54)55-28-37-26-46-30-59-37)25-35(23-33-18-13-11-14-19-33)47-42(52)41(31(3)4)50-44(53)51(7)27-36-29-58-43(48-36)32(5)6/h11-16,18-21,26,29-32,35,38-41H,8-10,17,22-25,27-28H2,1-7H3,(H,47,52)(H,49,54)(H,50,53)/t35-,38-,39-,40?,41-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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?
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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 has a molecular weight of 865.24 g/mol, XLogP of 9.59, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-(1-butylsulfanylbutoxy)-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 is sourced from PubChem (CID 42637792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).