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

C41H65N5O7S — CID 139356370

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

methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 139356370) has the molecular formula C41H65N5O7S and a molecular weight of 772.07 g/mol. Its IUPAC name is methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate
• PubChem CID: 139356370
• Molecular Formula: C41H65N5O7S
• Molecular Weight: 772.07 g/mol
• Exact Mass: 771.46
• IUPAC Name: methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate
• SMILES: CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H](NC)[C@@H](C)CC)[C@@H](C)CC)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)OC)C2)cs1
• InChI: InChI=1S/C41H65N5O7S/c1-11-17-46(40(50)36(26(8)14-4)45-38(49)35(42-9)25(7)13-3)33(24(5)6)22-34(53-18-12-2)39-44-32(23-54-39)37(48)43-28-19-27-15-16-29(47)21-30(27)31(20-28)41(51)52-10/h15-16,21,23-26,28,31,33-36,42,47H,11-14,17-20,22H2,1-10H3,(H,43,48)(H,45,49)/t25-,26-,28-,31+,33?,34+,35+,36-/m0/s1
• InChIKey: ZHWJMGPYARGEJT-MNBXNNAESA-N
• XLogP: 6.14
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 139356370) is methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

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

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

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

The InChIKey is ZHWJMGPYARGEJT-MNBXNNAESA-N. The full InChI is InChI=1S/C41H65N5O7S/c1-11-17-46(40(50)36(26(8)14-4)45-38(49)35(42-9)25(7)13-3)33(24(5)6)22-34(53-18-12-2)39-44-32(23-54-39)37(48)43-28-19-27-15-16-29(47)21-30(27)31(20-28)41(51)52-10/h15-16,21,23-26,28,31,33-36,42,47H,11-14,17-20,22H2,1-10H3,(H,43,48)(H,45,49)/t25-,26-,28-,31+,33?,34+,35+,36-/m0/s1.

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

methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 772.07 g/mol, XLogP of 6.14, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139356370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).