2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C46H61N7O12S2 — CID 71465143

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 71465143) has the molecular formula C46H61N7O12S2 and a molecular weight of 968.16 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 71465143
• Molecular Formula: C46H61N7O12S2
• Molecular Weight: 968.16 g/mol
• Exact Mass: 967.38
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C40H53N7O5S2.C6H8O7/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: HOLLGBIRNNZMSO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 270.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.16
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 71465143) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is HOLLGBIRNNZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N7O5S2.C6H8O7/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 968.16 g/mol, XLogP of 4.75, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 71465143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).