(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

C43H79N7O9 — CID 511577

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide (PubChem CID 511577) has the molecular formula C43H79N7O9 and a molecular weight of 838.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
• PubChem CID: 511577
• Molecular Formula: C43H79N7O9
• Molecular Weight: 838.14 g/mol
• Exact Mass: 837.59
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
• SMILES: CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)CC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C
• InChI: InChI=1S/C43H79N7O9/c1-10-11-12-13-14-15-16-17-18-19-36(54)49-43(8,9)42(59)50-25-31(52)24-34(50)40(57)47-33(23-28(4)5)39(56)48-37(29(6)7)41(58)46-32(20-21-35(44)53)38(55)45-30(26-51)22-27(2)3/h27-34,37,51-52H,10-26H2,1-9H3,(H2,44,53)(H,45,55)(H,46,58)(H,47,57)(H,48,56)(H,49,54)/t30-,31-,32-,33-,34?,37-/m0/s1
• InChIKey: XLHSKXDZYNSELH-NJCBQLJASA-N
• XLogP: 2.71
• TPSA: 249.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.14
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide (CID 511577) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide is CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)CC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide?

The InChIKey is XLHSKXDZYNSELH-NJCBQLJASA-N. The full InChI is InChI=1S/C43H79N7O9/c1-10-11-12-13-14-15-16-17-18-19-36(54)49-43(8,9)42(59)50-25-31(52)24-34(50)40(57)47-33(23-28(4)5)39(56)48-37(29(6)7)41(58)46-32(20-21-35(44)53)38(55)45-30(26-51)22-27(2)3/h27-34,37,51-52H,10-26H2,1-9H3,(H2,44,53)(H,45,55)(H,46,58)(H,47,57)(H,48,56)(H,49,54)/t30-,31-,32-,33-,34?,37-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide has a molecular weight of 838.14 g/mol, XLogP of 2.71, 29 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide is sourced from PubChem (CID 511577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).