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

C43H68N6O7S — CID 137426672

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

(1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 137426672) has the molecular formula C43H68N6O7S and a molecular weight of 813.12 g/mol. Its IUPAC name is (1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 137426672
• Molecular Formula: C43H68N6O7S
• Molecular Weight: 813.12 g/mol
• Exact Mass: 812.49
• IUPAC Name: (1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@H]2Cc3ccc(OCCNC)cc3[C@H](C(=O)O)C2)cs1
• InChI: InChI=1S/C43H68N6O7S/c1-9-18-49(42(52)38(28(6)11-3)47-40(51)35-14-12-13-19-48(35)8)36(27(4)5)25-37(56-20-10-2)41-46-34(26-57-41)39(50)45-30-22-29-15-16-31(55-21-17-44-7)24-32(29)33(23-30)43(53)54/h15-16,24,26-28,30,33,35-38,44H,9-14,17-23,25H2,1-8H3,(H,45,50)(H,47,51)(H,53,54)/t28-,30-,33+,35+,36?,37+,38-/m0/s1
• InChIKey: AJFOVQXJDPUCLL-QWGXWQINSA-N
• XLogP: 5.79
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.12
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 137426672) is (1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@H]2Cc3ccc(OCCNC)cc3[C@H](C(=O)O)C2)cs1.

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

The InChIKey is AJFOVQXJDPUCLL-QWGXWQINSA-N. The full InChI is InChI=1S/C43H68N6O7S/c1-9-18-49(42(52)38(28(6)11-3)47-40(51)35-14-12-13-19-48(35)8)36(27(4)5)25-37(56-20-10-2)41-46-34(26-57-41)39(50)45-30-22-29-15-16-31(55-21-17-44-7)24-32(29)33(23-30)43(53)54/h15-16,24,26-28,30,33,35-38,44H,9-14,17-23,25H2,1-8H3,(H,45,50)(H,47,51)(H,53,54)/t28-,30-,33+,35+,36?,37+,38-/m0/s1.

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

(1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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 813.12 g/mol, XLogP of 5.79, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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 137426672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).