(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C59H88N12O13S — CID 126726986

About (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 126726986) has the molecular formula C59H88N12O13S and a molecular weight of 1205.49 g/mol. Its IUPAC name is (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 126726986
• Molecular Formula: C59H88N12O13S
• Molecular Weight: 1205.49 g/mol
• Exact Mass: 1204.63
• IUPAC Name: (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• SMILES: C=C(C)[C@@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC(C)C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC
• InChI: InChI=1S/C59H88N12O13S/c1-11-36(6)50(68-53(77)43-19-14-16-28-69(43)9)56(79)70(10)44(34(2)3)32-45(84-59(83)61-8)55-66-42(33-85-55)52(76)64-40(30-37(7)57(80)81)31-38-21-23-39(24-22-38)63-51(75)41(18-17-27-62-58(60)82)65-54(78)49(35(4)5)67-46(72)20-13-12-15-29-71-47(73)25-26-48(71)74/h21-26,33,35-37,40-41,43-45,49-50H,2,11-20,27-32H2,1,3-10H3,(H,61,83)(H,63,75)(H,64,76)(H,65,78)(H,67,72)(H,68,77)(H,80,81)(H3,60,62,82)/t36-,37?,40+,41-,43+,44+,45+,49-,50-/m0/s1
• InChIKey: LAMJXDZBCOIION-YBOYYSMUSA-N
• XLogP: 4.30
• TPSA: 350.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 126726986) is (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is C=C(C)[C@@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC(C)C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC.

What is the InChIKey of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is LAMJXDZBCOIION-YBOYYSMUSA-N. The full InChI is InChI=1S/C59H88N12O13S/c1-11-36(6)50(68-53(77)43-19-14-16-28-69(43)9)56(79)70(10)44(34(2)3)32-45(84-59(83)61-8)55-66-42(33-85-55)52(76)64-40(30-37(7)57(80)81)31-38-21-23-39(24-22-38)63-51(75)41(18-17-27-62-58(60)82)65-54(78)49(35(4)5)67-46(72)20-13-12-15-29-71-47(73)25-26-48(71)74/h21-26,33,35-37,40-41,43-45,49-50H,2,11-20,27-32H2,1,3-10H3,(H,61,83)(H,63,75)(H,64,76)(H,65,78)(H,67,72)(H,68,77)(H,80,81)(H3,60,62,82)/t36-,37?,40+,41-,43+,44+,45+,49-,50-/m0/s1.

What are the key properties of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 1205.49 g/mol, XLogP of 4.30, 34 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 126726986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).