(1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

C39H57N5O7S — CID 144945073

About (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

(1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 144945073) has the molecular formula C39H57N5O7S and a molecular weight of 739.98 g/mol. Its IUPAC name is (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 144945073
• Molecular Formula: C39H57N5O7S
• Molecular Weight: 739.98 g/mol
• Exact Mass: 739.40
• IUPAC Name: (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• SMILES: CCC(C)(C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)O)C2)cs1)C(C)C
• InChI: InChI=1S/C39H57N5O7S/c1-10-39(6,7)33(42-35(47)31-17-23(4)15-16-43(31)8)37(48)44(9)30(22(2)3)20-32(51-24(5)45)36-41-29(21-52-36)34(46)40-26-18-25-13-11-12-14-27(25)28(19-26)38(49)50/h11-14,21-23,26,28,30-33H,10,15-20H2,1-9H3,(H,40,46)(H,42,47)(H,49,50)/t23-,26?,28-,30-,31-,32-,33-/m1/s1
• InChIKey: KTHMLRVIFKUPMW-WAQJDOORSA-N
• XLogP: 5.18
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.98
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The IUPAC name of (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 144945073) is (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

What is the SMILES notation for (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The canonical SMILES for (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is CCC(C)(C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)O)C2)cs1)C(C)C.

What is the InChIKey of (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The InChIKey is KTHMLRVIFKUPMW-WAQJDOORSA-N. The full InChI is InChI=1S/C39H57N5O7S/c1-10-39(6,7)33(42-35(47)31-17-23(4)15-16-43(31)8)37(48)44(9)30(22(2)3)20-32(51-24(5)45)36-41-29(21-52-36)34(46)40-26-18-25-13-11-12-14-27(25)28(19-26)38(49)50/h11-14,21-23,26,28,30-33H,10,15-20H2,1-9H3,(H,40,46)(H,42,47)(H,49,50)/t23-,26?,28-,30-,31-,32-,33-/m1/s1.

What are the key properties of (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

(1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 739.98 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 144945073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).