(1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

C39H59N5O7S — CID 137426678

About (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

(1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 137426678) has the molecular formula C39H59N5O7S and a molecular weight of 742.00 g/mol. Its IUPAC name is (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 137426678
• Molecular Formula: C39H59N5O7S
• Molecular Weight: 742.00 g/mol
• Exact Mass: 741.41
• IUPAC Name: (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• SMILES: CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1)[C@@H](C)CC)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)O)C2)cs1
• InChI: InChI=1S/C39H59N5O7S/c1-7-16-44(38(48)34(24(6)9-3)43-35(46)30-12-10-11-15-40-30)32(23(4)5)21-33(51-17-8-2)37-42-31(22-52-37)36(47)41-26-18-25-13-14-27(45)20-28(25)29(19-26)39(49)50/h13-14,20,22-24,26,29-30,32-34,40,45H,7-12,15-19,21H2,1-6H3,(H,41,47)(H,43,46)(H,49,50)/t24-,26-,29+,30+,32?,33+,34-/m0/s1
• InChIKey: ITVIEPGUSLUQOS-QGPOZMRJSA-N
• XLogP: 5.56
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.00
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The IUPAC name of (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 137426678) is (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

What is the SMILES notation for (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The canonical SMILES for (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1)[C@@H](C)CC)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)O)C2)cs1.

What is the InChIKey of (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

The InChIKey is ITVIEPGUSLUQOS-QGPOZMRJSA-N. The full InChI is InChI=1S/C39H59N5O7S/c1-7-16-44(38(48)34(24(6)9-3)43-35(46)30-12-10-11-15-40-30)32(23(4)5)21-33(51-17-8-2)37-42-31(22-52-37)36(47)41-26-18-25-13-14-27(45)20-28(25)29(19-26)39(49)50/h13-14,20,22-24,26,29-30,32-34,40,45H,7-12,15-19,21H2,1-6H3,(H,41,47)(H,43,46)(H,49,50)/t24-,26-,29+,30+,32?,33+,34-/m0/s1.

What are the key properties of (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

(1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 742.00 g/mol, XLogP of 5.56, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 137426678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).