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

C41H65N5O7S — CID 139356321

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

(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 139356321) has the molecular formula C41H65N5O7S and a molecular weight of 772.07 g/mol. Its IUPAC name is (1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 139356321
• Molecular Formula: C41H65N5O7S
• Molecular Weight: 772.07 g/mol
• Exact Mass: 771.46
• IUPAC Name: (1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-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]([C@@H](C)CC)N(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)O)C2)cs1
• InChI: InChI=1S/C41H65N5O7S/c1-11-17-46(40(50)35(25(7)13-3)44-38(49)36(45(9)10)26(8)14-4)33(24(5)6)22-34(53-18-12-2)39-43-32(23-54-39)37(48)42-28-19-27-15-16-29(47)21-30(27)31(20-28)41(51)52/h15-16,21,23-26,28,31,33-36,47H,11-14,17-20,22H2,1-10H3,(H,42,48)(H,44,49)(H,51,52)/t25-,26-,28-,31+,33?,34+,35-,36+/m0/s1
• InChIKey: NSIZBMLYGRUTSN-DHHYSECVSA-N
• XLogP: 6.39
• TPSA: 161.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.07
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 139356321) is (1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

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

The canonical SMILES for (1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-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]([C@@H](C)CC)N(C)C)[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)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?

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

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

(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 772.07 g/mol, XLogP of 6.39, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 139356321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).