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

C38H49N7O5S2 — CID 56948248

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1
InChIKeyKBZPKTMYSVUUNF-JHFJJOSTSA-N
MW747.99 g/mol
LogP5.80
Rot. Bonds19

About 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-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,5S)-5-[[(2S)-4-acetamido-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 56948248) has the molecular formula C38H49N7O5S2 and a molecular weight of 747.99 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-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,5S)-5-[[(2S)-4-acetamido-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID56948248
Molecular FormulaC38H49N7O5S2
Molecular Weight747.99 g/mol
Exact Mass747.32
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1
InChIKeyKBZPKTMYSVUUNF-JHFJJOSTSA-N
XLogP5.80
TPSA154.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-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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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-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,5S)-5-[[(2S)-4-acetamido-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 56948248) is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-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,5S)-5-[[(2S)-4-acetamido-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,5S)-5-[[(2S)-4-acetamido-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-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 KBZPKTMYSVUUNF-JHFJJOSTSA-N. The full InChI is InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-4-acetamido-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,5S)-5-[[(2S)-4-acetamido-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 747.99 g/mol, XLogP of 5.80, 19 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)-4-acetamido-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 56948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).