1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate

C39H53N7O5S2 — CID 70992426

About 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate

1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate (PubChem CID 70992426) has the molecular formula C39H53N7O5S2 and a molecular weight of 764.03 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate
• PubChem CID: 70992426
• Molecular Formula: C39H53N7O5S2
• Molecular Weight: 764.03 g/mol
• Exact Mass: 763.35
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCN(Cc2ccccc2)C(=O)OCc2cncs2)CC2C=CC=CC2)cs1
• InChI: InChI=1S/C39H53N7O5S2/c1-29(2)37-42-33(27-52-37)25-44(3)38(48)43-35(15-16-45-18-20-50-21-19-45)36(47)41-32(22-30-10-6-4-7-11-30)14-17-46(24-31-12-8-5-9-13-31)39(49)51-26-34-23-40-28-53-34/h4-10,12-13,23,27-30,32,35H,11,14-22,24-26H2,1-3H3,(H,41,47)(H,43,48)
• InChIKey: RUFYOXAUSQNVSB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate (CID 70992426) is 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCN(Cc2ccccc2)C(=O)OCc2cncs2)CC2C=CC=CC2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate?

The InChIKey is RUFYOXAUSQNVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N7O5S2/c1-29(2)37-42-33(27-52-37)25-44(3)38(48)43-35(15-16-45-18-20-50-21-19-45)36(47)41-32(22-30-10-6-4-7-11-30)14-17-46(24-31-12-8-5-9-13-31)39(49)51-26-34-23-40-28-53-34/h4-10,12-13,23,27-30,32,35H,11,14-22,24-26H2,1-3H3,(H,41,47)(H,43,48).

What are the key properties of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate?

1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate has a molecular weight of 764.03 g/mol, XLogP of 6.19, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-cyclohexa-2,4-dien-1-yl-3-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate is sourced from PubChem (CID 70992426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).