(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide

C40H52N10O6 — CID 167192524

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167192524) has the molecular formula C40H52N10O6 and a molecular weight of 768.92 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167192524
• Molecular Formula: C40H52N10O6
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.41
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cn1c(CNc2cccc(C(=O)NCc3cccc(OCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(N)=O)C(C)(C)C)c3)c2)nnc1-c1ccncn1
• InChI: InChI=1S/C40H52N10O6/c1-40(2,3)35(39(55)50-24-29(51)21-32(50)36(41)53)46-34(52)15-7-5-6-8-18-56-30-14-9-11-26(19-30)22-44-38(54)27-12-10-13-28(20-27)43-23-33-47-48-37(49(33)4)31-16-17-42-25-45-31/h9-14,16-17,19-20,25,29,32,35,43,51H,5-8,15,18,21-24H2,1-4H3,(H2,41,53)(H,44,54)(H,46,52)/t29-,32+,35-/m1/s1
• InChIKey: ZWQRRUPMWOJDDT-SCMCFCBLSA-N
• XLogP: 3.12
• TPSA: 219.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167192524) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cn1c(CNc2cccc(C(=O)NCc3cccc(OCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(N)=O)C(C)(C)C)c3)c2)nnc1-c1ccncn1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ZWQRRUPMWOJDDT-SCMCFCBLSA-N. The full InChI is InChI=1S/C40H52N10O6/c1-40(2,3)35(39(55)50-24-29(51)21-32(50)36(41)53)46-34(52)15-7-5-6-8-18-56-30-14-9-11-26(19-30)22-44-38(54)27-12-10-13-28(20-27)43-23-33-47-48-37(49(33)4)31-16-17-42-25-45-31/h9-14,16-17,19-20,25,29,32,35,43,51H,5-8,15,18,21-24H2,1-4H3,(H2,41,53)(H,44,54)(H,46,52)/t29-,32+,35-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 768.92 g/mol, XLogP of 3.12, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167192524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).