2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C41H58F3N13O5 — CID 146217728

About 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 146217728) has the molecular formula C41H58F3N13O5 and a molecular weight of 869.99 g/mol. Its IUPAC name is 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 146217728
• Molecular Formula: C41H58F3N13O5
• Molecular Weight: 869.99 g/mol
• Exact Mass: 869.46
• IUPAC Name: 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(N3CCC(CCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)CC3)cc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C41H58F3N13O5/c42-41(43,44)33-23-29(24-34(55-33)57-20-4-8-32(57)37(60)50-19-14-27-10-12-28(25-45)13-11-27)56-21-15-26(16-22-56)5-1-9-35(58)53-30(6-2-17-51-39(46)47)36(59)54-31(38(61)62)7-3-18-52-40(48)49/h10-13,23-24,26,30-32H,1-9,14-22H2,(H,50,60)(H,53,58)(H,54,59)(H,61,62)(H4,46,47,51)(H4,48,49,52)
• InChIKey: JKMYWJIQVXCXPI-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 296.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.99
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 146217728) is 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(N3CCC(CCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)CC3)cc(C(F)(F)F)n2)cc1.

What is the InChIKey of 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is JKMYWJIQVXCXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58F3N13O5/c42-41(43,44)33-23-29(24-34(55-33)57-20-4-8-32(57)37(60)50-19-14-27-10-12-28(25-45)13-11-27)56-21-15-26(16-22-56)5-1-9-35(58)53-30(6-2-17-51-39(46)47)36(59)54-31(38(61)62)7-3-18-52-40(48)49/h10-13,23-24,26,30-32H,1-9,14-22H2,(H,50,60)(H,53,58)(H,54,59)(H,61,62)(H4,46,47,51)(H4,48,49,52).

What are the key properties of 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 869.99 g/mol, XLogP of 1.85, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 146217728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).