(2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid

C61H93N11O13S — CID 174025376

About (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid

(2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid (PubChem CID 174025376) has the molecular formula C61H93N11O13S and a molecular weight of 1220.55 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid
• PubChem CID: 174025376
• Molecular Formula: C61H93N11O13S
• Molecular Weight: 1220.55 g/mol
• Exact Mass: 1219.67
• IUPAC Name: (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid
• SMILES: CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C61H93N11O13S/c1-11-29-71(59(81)53(38(7)12-2)69-56(79)46-20-15-17-30-70(46)10)47(36(3)4)34-48(85-40(9)73)58-67-45(35-86-58)55(78)65-43(32-39(8)60(82)83)33-41-22-24-42(25-23-41)64-54(77)44(19-18-28-63-61(62)84)66-57(80)52(37(5)6)68-49(74)21-14-13-16-31-72-50(75)26-27-51(72)76/h22-27,35-39,43-44,46-48,52-53H,11-21,28-34H2,1-10H3,(H,64,77)(H,65,78)(H,66,80)(H,68,74)(H,69,79)(H,82,83)(H3,62,63,84)/t38-,39-,43-,44-,46+,47?,48+,52?,53-/m0/s1
• InChIKey: WYQRHYPAHAAWIE-DHPLHCHNSA-N
• XLogP: 5.37
• TPSA: 338.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1220.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid?

The IUPAC name of (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid (CID 174025376) is (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid.

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

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

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

The InChIKey is WYQRHYPAHAAWIE-DHPLHCHNSA-N. The full InChI is InChI=1S/C61H93N11O13S/c1-11-29-71(59(81)53(38(7)12-2)69-56(79)46-20-15-17-30-70(46)10)47(36(3)4)34-48(85-40(9)73)58-67-45(35-86-58)55(78)65-43(32-39(8)60(82)83)33-41-22-24-42(25-23-41)64-54(77)44(19-18-28-63-61(62)84)66-57(80)52(37(5)6)68-49(74)21-14-13-16-31-72-50(75)26-27-51(72)76/h22-27,35-39,43-44,46-48,52-53H,11-21,28-34H2,1-10H3,(H,64,77)(H,65,78)(H,66,80)(H,68,74)(H,69,79)(H,82,83)(H3,62,63,84)/t38-,39-,43-,44-,46+,47?,48+,52?,53-/m0/s1.

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

(2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid has a molecular weight of 1220.55 g/mol, XLogP of 5.37, 36 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 174025376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).