(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide

C51H74N10O8 — CID 89339458

About (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide

(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide (PubChem CID 89339458) has the molecular formula C51H74N10O8 and a molecular weight of 955.21 g/mol. Its IUPAC name is (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide
• PubChem CID: 89339458
• Molecular Formula: C51H74N10O8
• Molecular Weight: 955.21 g/mol
• Exact Mass: 954.57
• IUPAC Name: (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide
• SMILES: CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CCC[C@@H]1C(=O)NC[C@H](CC(C)C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CNC[C@@H]1C(N)=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C51H74N10O8/c1-28(2)19-33(47(65)60-44-27-54-25-39(44)51(69)59-42-16-8-13-37(42)50(68)61-43-26-53-24-38(43)46(52)64)23-55-48(66)35-11-6-15-41(35)58-45(63)22-34(21-30-17-18-31-9-4-5-10-32(31)20-30)57-49(67)36-12-7-14-40(36)56-29(3)62/h4-5,9-10,17-18,20,28,33-44,53-54H,6-8,11-16,19,21-27H2,1-3H3,(H2,52,64)(H,55,66)(H,56,62)(H,57,67)(H,58,63)(H,59,69)(H,60,65)(H,61,68)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: INRGGVSEQTVAKT-VJOUZLKXSA-N
• XLogP: 0.80
• TPSA: 270.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.21
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide (CID 89339458) is (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide is CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CCC[C@@H]1C(=O)NC[C@H](CC(C)C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CNC[C@@H]1C(N)=O)Cc1ccc2ccccc2c1.

What is the InChIKey of (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide?

The InChIKey is INRGGVSEQTVAKT-VJOUZLKXSA-N. The full InChI is InChI=1S/C51H74N10O8/c1-28(2)19-33(47(65)60-44-27-54-25-39(44)51(69)59-42-16-8-13-37(42)50(68)61-43-26-53-24-38(43)46(52)64)23-55-48(66)35-11-6-15-41(35)58-45(63)22-34(21-30-17-18-31-9-4-5-10-32(31)20-30)57-49(67)36-12-7-14-40(36)56-29(3)62/h4-5,9-10,17-18,20,28,33-44,53-54H,6-8,11-16,19,21-27H2,1-3H3,(H2,52,64)(H,55,66)(H,56,62)(H,57,67)(H,58,63)(H,59,69)(H,60,65)(H,61,68)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide?

(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 955.21 g/mol, XLogP of 0.80, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 89339458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).