(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid

C51H79N5O13S4 — CID 161388334

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid (PubChem CID 161388334) has the molecular formula C51H79N5O13S4 and a molecular weight of 1098.48 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid
• PubChem CID: 161388334
• Molecular Formula: C51H79N5O13S4
• Molecular Weight: 1098.48 g/mol
• Exact Mass: 1097.46
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid
• SMILES: CCC(=O)CCC(C)(C)SSCCCC(=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)[C@H]3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OS(=O)(=O)O
• InChI: InChI=1S/C51H79N5O13S4/c1-12-32(5)38(28-43(59)41-17-14-15-23-55(41)10)49(62)56(11)42(31(3)4)29-45(68-34(7)57)48-54-40(30-70-48)47(61)52-36(25-33(6)50(63)64)26-35-19-20-44(69-73(65,66)67)39(27-35)53-46(60)18-16-24-71-72-51(8,9)22-21-37(58)13-2/h19-20,27,30-33,36,38,41-42,45H,12-18,21-26,28-29H2,1-11H3,(H,52,61)(H,53,60)(H,63,64)(H,65,66,67)/t32-,33?,36+,38-,41+,42+,45+/m0/s1
• InChIKey: BRIASNCXUVGARU-SYUCWEAHSA-N
• XLogP: 9.00
• TPSA: 255.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.48
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid (CID 161388334) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid.

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

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid is CCC(=O)CCC(C)(C)SSCCCC(=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)[C@H]3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OS(=O)(=O)O.

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

The InChIKey is BRIASNCXUVGARU-SYUCWEAHSA-N. The full InChI is InChI=1S/C51H79N5O13S4/c1-12-32(5)38(28-43(59)41-17-14-15-23-55(41)10)49(62)56(11)42(31(3)4)29-45(68-34(7)57)48-54-40(30-70-48)47(61)52-36(25-33(6)50(63)64)26-35-19-20-44(69-73(65,66)67)39(27-35)53-46(60)18-16-24-71-72-51(8,9)22-21-37(58)13-2/h19-20,27,30-33,36,38,41-42,45H,12-18,21-26,28-29H2,1-11H3,(H,52,61)(H,53,60)(H,63,64)(H,65,66,67)/t32-,33?,36+,38-,41+,42+,45+/m0/s1.

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

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid has a molecular weight of 1098.48 g/mol, XLogP of 9.00, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid is sourced from PubChem (CID 161388334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).