1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C38H46N8O4S2 — CID 59721419

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C38H46N8O4S2/c1-26(2)36-43-32(23-51-36)21-46(3)37(48)45-34(18-31-19-39-24-41-31)35(47)42-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)44-38(49)50-22-33-20-40-25-52-33/h4-13,19-20,23-26,29-30,34H,14-18,21-22H2,1-3H3,(H,39,41)(H,42,47)(H,44,49)(H,45,48)/t29-,30-,34-/m0/s1
InChIKeySBBZCSSPXOWAMS-RRURFNPQSA-N
MW742.97 g/mol
LogP6.24
Rot. Bonds18

About 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721419) has the molecular formula C38H46N8O4S2 and a molecular weight of 742.97 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID59721419
Molecular FormulaC38H46N8O4S2
Molecular Weight742.97 g/mol
Exact Mass742.31
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C38H46N8O4S2/c1-26(2)36-43-32(23-51-36)21-46(3)37(48)45-34(18-31-19-39-24-41-31)35(47)42-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)44-38(49)50-22-33-20-40-25-52-33/h4-13,19-20,23-26,29-30,34H,14-18,21-22H2,1-3H3,(H,39,41)(H,42,47)(H,44,49)(H,45,48)/t29-,30-,34-/m0/s1
InChIKeySBBZCSSPXOWAMS-RRURFNPQSA-N
XLogP6.24
TPSA154.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.97
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

Cobicistat
CID 25151504
N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-[(2r,5s)-1-Phenyl-5-{[(1,3-Thiazol-5-Ylmethoxy)carbonyl]amino}octan-2-Yl]-L-Valinamide
CID 59721405
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 23658550
thiazol-5-ylmethyl N-[(1R,4R)-4-[[(2S)-4-acetamido-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]butanoyl]amino]-1-benzyl-5-phenyl-pentyl]carbamate
CID 24953255
thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-4-phenyl-butyl]carbamate
CID 44132271
thiazol-5-ylmethyl N-[(1S,4S)-4-[[(2S)-4-acetamido-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]butanoyl]amino]-1-benzyl-5-phenyl-pentyl]carbamate
CID 56948248
1H-imidazol-5-ylmethyl N-[(2R,5R)-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 57415391
Unii-liq3C1D1H4
CID 59414201
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-3-methyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 59721235
thiazol-5-ylmethyl N-[(1R,4S)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]heptyl]carbamate
CID 59721239
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 59721296
2,7,10,12-Tetraazatridecanoic acid, 9-(2-aminoethyl)-12-methyl-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-
CID 59721308

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59721419) is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is SBBZCSSPXOWAMS-RRURFNPQSA-N. The full InChI is InChI=1S/C38H46N8O4S2/c1-26(2)36-43-32(23-51-36)21-46(3)37(48)45-34(18-31-19-39-24-41-31)35(47)42-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)44-38(49)50-22-33-20-40-25-52-33/h4-13,19-20,23-26,29-30,34H,14-18,21-22H2,1-3H3,(H,39,41)(H,42,47)(H,44,49)(H,45,48)/t29-,30-,34-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 742.97 g/mol, XLogP of 6.24, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59721419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).