(4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid

C56H83N7O11S — CID 161184685

About (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid

(4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid (PubChem CID 161184685) has the molecular formula C56H83N7O11S and a molecular weight of 1062.38 g/mol. Its IUPAC name is (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid
• PubChem CID: 161184685
• Molecular Formula: C56H83N7O11S
• Molecular Weight: 1062.38 g/mol
• Exact Mass: 1061.59
• IUPAC Name: (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C56H83N7O11S/c1-9-36(4)41(32-47(65)44-18-14-16-27-61(44)6)55(71)62(7)45(35(2)3)33-48(74-8)54-60-43(34-75-54)53(70)58-40(29-37(5)56(72)73)30-38-21-23-39(24-22-38)31-46(64)42(17-12-13-19-49(57)66)59-50(67)20-11-10-15-28-63-51(68)25-26-52(63)69/h21-26,34-37,40-42,44-45,48H,9-20,27-33H2,1-8H3,(H2,57,66)(H,58,70)(H,59,67)(H,72,73)/t36-,37?,40+,41-,42-,44+,45+,48+/m0/s1
• InChIKey: DBELUMNUUFXCEQ-VSAWCVKCSA-N
• XLogP: 6.39
• TPSA: 255.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.38
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid?

The IUPAC name of (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid (CID 161184685) is (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid.

What is the SMILES notation for (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid?

The canonical SMILES for (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid?

The InChIKey is DBELUMNUUFXCEQ-VSAWCVKCSA-N. The full InChI is InChI=1S/C56H83N7O11S/c1-9-36(4)41(32-47(65)44-18-14-16-27-61(44)6)55(71)62(7)45(35(2)3)33-48(74-8)54-60-43(34-75-54)53(70)58-40(29-37(5)56(72)73)30-38-21-23-39(24-22-38)31-46(64)42(17-12-13-19-49(57)66)59-50(67)20-11-10-15-28-63-51(68)25-26-52(63)69/h21-26,34-37,40-42,44-45,48H,9-20,27-33H2,1-8H3,(H2,57,66)(H,58,70)(H,59,67)(H,72,73)/t36-,37?,40+,41-,42-,44+,45+,48+/m0/s1.

What are the key properties of (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid?

(4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid has a molecular weight of 1062.38 g/mol, XLogP of 6.39, 34 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-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-methylpentanoic acid is sourced from PubChem (CID 161184685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).