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

C42H64N6O8S — CID 144894928

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

(1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 144894928) has the molecular formula C42H64N6O8S and a molecular weight of 813.07 g/mol. Its IUPAC name is (1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 144894928
• Molecular Formula: C42H64N6O8S
• Molecular Weight: 813.07 g/mol
• Exact Mass: 812.45
• IUPAC Name: (1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(=O)CNC)[C@@H](C)CC)c1nc(C(=O)NC2Cc3ccc(O)cc3[C@H](C(=O)O)C2)cs1
• InChI: InChI=1S/C42H64N6O8S/c1-8-16-48(41(53)37(26(6)10-3)46-39(52)33-13-11-12-17-47(33)36(50)23-43-7)34(25(4)5)22-35(56-18-9-2)40-45-32(24-57-40)38(51)44-28-19-27-14-15-29(49)21-30(27)31(20-28)42(54)55/h14-15,21,24-26,28,31,33-35,37,43,49H,8-13,16-20,22-23H2,1-7H3,(H,44,51)(H,46,52)(H,54,55)/t26-,28?,31+,33+,34+,35+,37-/m0/s1
• InChIKey: OJXDSSUISCUEQW-PIYSKCGCSA-N
• XLogP: 5.01
• TPSA: 190.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.07
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 144894928) is (1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(=O)CNC)[C@@H](C)CC)c1nc(C(=O)NC2Cc3ccc(O)cc3[C@H](C(=O)O)C2)cs1.

What is the InChIKey of (1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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 OJXDSSUISCUEQW-PIYSKCGCSA-N. The full InChI is InChI=1S/C42H64N6O8S/c1-8-16-48(41(53)37(26(6)10-3)46-39(52)33-13-11-12-17-47(33)36(50)23-43-7)34(25(4)5)22-35(56-18-9-2)40-45-32(24-57-40)38(51)44-28-19-27-14-15-29(49)21-30(27)31(20-28)42(54)55/h14-15,21,24-26,28,31,33-35,37,43,49H,8-13,16-20,22-23H2,1-7H3,(H,44,51)(H,46,52)(H,54,55)/t26-,28?,31+,33+,34+,35+,37-/m0/s1.

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

(1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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 813.07 g/mol, XLogP of 5.01, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-7-hydroxy-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-[2-(methylamino)acetyl]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 144894928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).