(4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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

C62H103N7O11S — CID 159649640

About (4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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 159649640) has the molecular formula C62H103N7O11S and a molecular weight of 1154.61 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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: 159649640
• Molecular Formula: C62H103N7O11S
• Molecular Weight: 1154.61 g/mol
• Exact Mass: 1153.74
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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(CCC)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)CC)OCCC)n2)ccc1C
• InChI: InChI=1S/C62H103N7O11S/c1-15-30-69(60(76)49(42(8)18-4)38-54(71)62(11,12)68(13)14)52(41(6)7)39-53(80-32-17-3)59-67-51(40-81-59)58(75)65-47(34-44(10)61(77)78)35-45-26-25-43(9)50(36-45)66-56(73)24-22-29-64-57(74)46(37-48(70)19-5)23-20-21-28-63-55(72)27-33-79-31-16-2/h25-26,36,40-42,44,46-47,49,52-53H,15-24,27-35,37-39H2,1-14H3,(H,63,72)(H,64,74)(H,65,75)(H,66,73)(H,77,78)/t42?,44?,46?,47-,49+,52-,53-/m1/s1
• InChIKey: AIOHNIZFXQDFJO-FXWXOBBCSA-N
• XLogP: 9.91
• TPSA: 242.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.61
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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 159649640) is (4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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(CCC)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)CC)OCCC)n2)ccc1C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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 AIOHNIZFXQDFJO-FXWXOBBCSA-N. The full InChI is InChI=1S/C62H103N7O11S/c1-15-30-69(60(76)49(42(8)18-4)38-54(71)62(11,12)68(13)14)52(41(6)7)39-53(80-32-17-3)59-67-51(40-81-59)58(75)65-47(34-44(10)61(77)78)35-45-26-25-43(9)50(36-45)66-56(73)24-22-29-64-57(74)46(37-48(70)19-5)23-20-21-28-63-55(72)27-33-79-31-16-2/h25-26,36,40-42,44,46-47,49,52-53H,15-24,27-35,37-39H2,1-14H3,(H,63,72)(H,64,74)(H,65,75)(H,66,73)(H,77,78)/t42?,44?,46?,47-,49+,52-,53-/m1/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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 1154.61 g/mol, XLogP of 9.91, 43 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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 159649640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).