(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid

C60H95N7O12S — CID 162210941

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid (PubChem CID 162210941) has the molecular formula C60H95N7O12S and a molecular weight of 1138.52 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid
• PubChem CID: 162210941
• Molecular Formula: C60H95N7O12S
• Molecular Weight: 1138.52 g/mol
• Exact Mass: 1137.68
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid
• SMILES: CCCOCCC(=O)NCCCCC(CC(=O)CC)C(=O)NCCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)C(C)CC)OC(C)=O)n2)ccc1C
• InChI: InChI=1S/C60H95N7O12S/c1-12-29-78-30-25-54(71)61-26-17-15-20-44(34-46(69)14-3)56(73)62-27-19-22-55(72)64-48-33-43(24-23-40(48)7)32-45(31-41(8)60(76)77)63-57(74)49-37-80-58(65-49)53(79-42(9)68)36-51(38(4)5)67(11)59(75)47(39(6)13-2)35-52(70)50-21-16-18-28-66(50)10/h23-24,33,37-39,41,44-45,47,50-51,53H,12-22,25-32,34-36H2,1-11H3,(H,61,71)(H,62,73)(H,63,74)(H,64,72)(H,76,77)/t39?,41?,44?,45-,47+,50?,51-,53-/m1/s1
• InChIKey: GUDIDDKOLFIQMI-WKMFXEFSSA-N
• XLogP: 8.41
• TPSA: 259.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.52
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid (CID 162210941) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid is CCCOCCC(=O)NCCCCC(CC(=O)CC)C(=O)NCCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)C(C)CC)OC(C)=O)n2)ccc1C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid?

The InChIKey is GUDIDDKOLFIQMI-WKMFXEFSSA-N. The full InChI is InChI=1S/C60H95N7O12S/c1-12-29-78-30-25-54(71)61-26-17-15-20-44(34-46(69)14-3)56(73)62-27-19-22-55(72)64-48-33-43(24-23-40(48)7)32-45(31-41(8)60(76)77)63-57(74)49-37-80-58(65-49)53(79-42(9)68)36-51(38(4)5)67(11)59(75)47(39(6)13-2)35-52(70)50-21-16-18-28-66(50)10/h23-24,33,37-39,41,44-45,47,50-51,53H,12-22,25-32,34-36H2,1-11H3,(H,61,71)(H,62,73)(H,63,74)(H,64,72)(H,76,77)/t39?,41?,44?,45-,47+,50?,51-,53-/m1/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid has a molecular weight of 1138.52 g/mol, XLogP of 8.41, 38 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 162210941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).