(3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C62H101N11O13 — CID 52935198

About (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 52935198) has the molecular formula C62H101N11O13 and a molecular weight of 1208.55 g/mol. Its IUPAC name is (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 52935198
• Molecular Formula: C62H101N11O13
• Molecular Weight: 1208.55 g/mol
• Exact Mass: 1207.76
• IUPAC Name: (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CC[C@@H](N)[C@H]2C(=O)N[C@H](C(N)=O)[C@@H](C)CC)C1
• InChI: InChI=1S/C62H101N11O13/c1-11-13-14-15-19-24-50(75)71-26-20-23-41(34-71)55(79)65-45(31-40-21-17-16-18-22-40)57(81)66-44(28-36(3)4)56(80)67-46(29-37(5)6)61(85)73-35-42(74)32-49(73)62(86)70(10)48(30-38(7)8)58(82)68-47(33-51(76)77)60(84)72-27-25-43(63)53(72)59(83)69-52(54(64)78)39(9)12-2/h16-18,21-22,36-39,41-49,52-53,74H,11-15,19-20,23-35,63H2,1-10H3,(H2,64,78)(H,65,79)(H,66,81)(H,67,80)(H,68,82)(H,69,83)(H,76,77)/t39-,41-,42+,43+,44+,45-,46-,47-,48-,49-,52-,53-/m0/s1
• InChIKey: SGDOXZGHPCEDIJ-PFKBJEHCSA-N
• XLogP: 2.11
• TPSA: 353.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.55
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	9
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 (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 52935198) is (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CC[C@@H](N)[C@H]2C(=O)N[C@H](C(N)=O)[C@@H](C)CC)C1.

What is the InChIKey of (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SGDOXZGHPCEDIJ-PFKBJEHCSA-N. The full InChI is InChI=1S/C62H101N11O13/c1-11-13-14-15-19-24-50(75)71-26-20-23-41(34-71)55(79)65-45(31-40-21-17-16-18-22-40)57(81)66-44(28-36(3)4)56(80)67-46(29-37(5)6)61(85)73-35-42(74)32-49(73)62(86)70(10)48(30-38(7)8)58(82)68-47(33-51(76)77)60(84)72-27-25-43(63)53(72)59(83)69-52(54(64)78)39(9)12-2/h16-18,21-22,36-39,41-49,52-53,74H,11-15,19-20,23-35,63H2,1-10H3,(H2,64,78)(H,65,79)(H,66,81)(H,67,80)(H,68,82)(H,69,83)(H,76,77)/t39-,41-,42+,43+,44+,45-,46-,47-,48-,49-,52-,53-/m0/s1.

What are the key properties of (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1208.55 g/mol, XLogP of 2.11, 33 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S,3R)-3-amino-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52935198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).