[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C30H40N4O4S2 — CID 130343502

About [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 130343502) has the molecular formula C30H40N4O4S2 and a molecular weight of 584.81 g/mol. Its IUPAC name is [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• PubChem CID: 130343502
• Molecular Formula: C30H40N4O4S2
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.25
• IUPAC Name: [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• SMILES: CC[C@H](C)CC(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)c2nccs2)cs1)C(C)C
• InChI: InChI=1S/C30H40N4O4S2/c1-7-20(4)15-27(36)34(6)25(19(2)3)17-26(38-21(5)35)30-33-24(18-40-30)28(37)32-23(29-31-13-14-39-29)16-22-11-9-8-10-12-22/h8-14,18-20,23,25-26H,7,15-17H2,1-6H3,(H,32,37)/t20-,23-,25+,26+/m0/s1
• InChIKey: AKDHTUSGJOLADL-XOEVLYMDSA-N
• XLogP: 6.23
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 130343502) is [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The canonical SMILES for [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CC[C@H](C)CC(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)c2nccs2)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The InChIKey is AKDHTUSGJOLADL-XOEVLYMDSA-N. The full InChI is InChI=1S/C30H40N4O4S2/c1-7-20(4)15-27(36)34(6)25(19(2)3)17-26(38-21(5)35)30-33-24(18-40-30)28(37)32-23(29-31-13-14-39-29)16-22-11-9-8-10-12-22/h8-14,18-20,23,25-26H,7,15-17H2,1-6H3,(H,32,37)/t20-,23-,25+,26+/m0/s1.

What are the key properties of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 584.81 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 130343502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).