2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide

C52H76N10O6S2 — CID 170458243

About 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide

2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide (PubChem CID 170458243) has the molecular formula C52H76N10O6S2 and a molecular weight of 1001.38 g/mol. Its IUPAC name is 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide
• PubChem CID: 170458243
• Molecular Formula: C52H76N10O6S2
• Molecular Weight: 1001.38 g/mol
• Exact Mass: 1000.54
• IUPAC Name: 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)C(CCN2CCOCC2)NC(=O)N(C)Cc2csc(C(C)C)n2)Cc2ccccc2)cs1
• InChI: InChI=1S/C52H76N10O6S2/c1-37(2)49-55-43(35-69-49)33-59(5)51(65)57-45(19-21-61-23-27-67-28-24-61)47(63)53-41(31-39-13-9-7-10-14-39)17-18-42(32-40-15-11-8-12-16-40)54-48(64)46(20-22-62-25-29-68-30-26-62)58-52(66)60(6)34-44-36-70-50(56-44)38(3)4/h7-16,35-38,41-42,45-46H,17-34H2,1-6H3,(H,53,63)(H,54,64)(H,57,65)(H,58,66)
• InChIKey: PBUMKNDLFKGMSY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 173.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.38
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide?

The IUPAC name of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide (CID 170458243) is 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide.

What is the SMILES notation for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide?

The canonical SMILES for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)C(CCN2CCOCC2)NC(=O)N(C)Cc2csc(C(C)C)n2)Cc2ccccc2)cs1.

What is the InChIKey of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide?

The InChIKey is PBUMKNDLFKGMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N10O6S2/c1-37(2)49-55-43(35-69-49)33-59(5)51(65)57-45(19-21-61-23-27-67-28-24-61)47(63)53-41(31-39-13-9-7-10-14-39)17-18-42(32-40-15-11-8-12-16-40)54-48(64)46(20-22-62-25-29-68-30-26-62)58-52(66)60(6)34-44-36-70-50(56-44)38(3)4/h7-16,35-38,41-42,45-46H,17-34H2,1-6H3,(H,53,63)(H,54,64)(H,57,65)(H,58,66).

What are the key properties of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide?

2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide has a molecular weight of 1001.38 g/mol, XLogP of 6.25, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-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]-4-morpholin-4-ylbutanamide is sourced from PubChem (CID 170458243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).