2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C33H43F3N10O4 — CID 146217868

About 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 146217868) has the molecular formula C33H43F3N10O4 and a molecular weight of 700.77 g/mol. Its IUPAC name is 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 146217868
• Molecular Formula: C33H43F3N10O4
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.34
• IUPAC Name: 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)NC(CCCN=C(N)N)C(=O)O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C33H43F3N10O4/c34-33(35,36)31-43-26(19-27(44-31)46-18-13-25(46)29(48)40-15-10-22-6-8-23(20-37)9-7-22)45-16-11-21(12-17-45)3-1-5-28(47)42-24(30(49)50)4-2-14-41-32(38)39/h6-9,19,21,24-25H,1-5,10-18H2,(H,40,48)(H,42,47)(H,49,50)(H4,38,39,41)/t24?,25-/m0/s1
• InChIKey: BIBCJTNHWICMEK-BBMPLOMVSA-N
• XLogP: 2.31
• TPSA: 215.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 146217868) is 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)NC(CCCN=C(N)N)C(=O)O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is BIBCJTNHWICMEK-BBMPLOMVSA-N. The full InChI is InChI=1S/C33H43F3N10O4/c34-33(35,36)31-43-26(19-27(44-31)46-18-13-25(46)29(48)40-15-10-22-6-8-23(20-37)9-7-22)45-16-11-21(12-17-45)3-1-5-28(47)42-24(30(49)50)4-2-14-41-32(38)39/h6-9,19,21,24-25H,1-5,10-18H2,(H,40,48)(H,42,47)(H,49,50)(H4,38,39,41)/t24?,25-/m0/s1.

What are the key properties of 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 700.77 g/mol, XLogP of 2.31, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 146217868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).