(3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid

C49H68N6O9 — CID 167140523

About (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid

(3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid (PubChem CID 167140523) has the molecular formula C49H68N6O9 and a molecular weight of 885.12 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
• PubChem CID: 167140523
• Molecular Formula: C49H68N6O9
• Molecular Weight: 885.12 g/mol
• Exact Mass: 884.50
• IUPAC Name: (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C49H68N6O9/c1-6-32(2)43(50-49(63)64-31-38-36-23-13-11-21-34(36)35-22-12-14-24-37(35)38)47(61)53(5)44(33-19-9-10-20-33)48(62)52(4)39(45(59)54-25-15-7-16-26-54)29-41(56)51(3)40(30-42(57)58)46(60)55-27-17-8-18-28-55/h11-14,21-24,32-33,38-40,43-44H,6-10,15-20,25-31H2,1-5H3,(H,50,63)(H,57,58)/t32-,39-,40-,43-,44-/m0/s1
• InChIKey: WPCPMMJENIVCSP-BYWXITOFSA-N
• XLogP: 5.50
• TPSA: 177.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.12
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?

The IUPAC name of (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid (CID 167140523) is (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid.

What is the SMILES notation for (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?

The canonical SMILES for (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)C(=O)N1CCCCC1)C1CCCC1.

What is the InChIKey of (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?

The InChIKey is WPCPMMJENIVCSP-BYWXITOFSA-N. The full InChI is InChI=1S/C49H68N6O9/c1-6-32(2)43(50-49(63)64-31-38-36-23-13-11-21-34(36)35-22-12-14-24-37(35)38)47(61)53(5)44(33-19-9-10-20-33)48(62)52(4)39(45(59)54-25-15-7-16-26-54)29-41(56)51(3)40(30-42(57)58)46(60)55-27-17-8-18-28-55/h11-14,21-24,32-33,38-40,43-44H,6-10,15-20,25-31H2,1-5H3,(H,50,63)(H,57,58)/t32-,39-,40-,43-,44-/m0/s1.

What are the key properties of (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?

(3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid has a molecular weight of 885.12 g/mol, XLogP of 5.50, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 167140523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).