N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

C40H62F2N8O4 — CID 131732417

IUPACN-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCN)cc1
InChIInChI=1S/C40H62F2N8O4/c1-27(2)38-48-47-28(3)50(38)34-23-32-13-14-33(24-34)49(32)22-17-35(46-39(53)30-15-18-40(41,42)19-16-30)29-9-11-31(12-10-29)45-37(52)26-54-25-36(51)44-21-8-6-4-5-7-20-43/h9-12,27,30,32-35H,4-8,13-26,43H2,1-3H3,(H,44,51)(H,45,52)(H,46,53)
InChIKeyMUUJLYHERGHAMS-UHFFFAOYSA-N
MW756.98 g/mol
LogP5.93
Rot. Bonds20

About N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 131732417) has the molecular formula C40H62F2N8O4 and a molecular weight of 756.98 g/mol. Its IUPAC name is N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID131732417
Molecular FormulaC40H62F2N8O4
Molecular Weight756.98 g/mol
Exact Mass756.49
IUPAC NameN-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCN)cc1
InChIInChI=1S/C40H62F2N8O4/c1-27(2)38-48-47-28(3)50(38)34-23-32-13-14-33(24-34)49(32)22-17-35(46-39(53)30-15-18-40(41,42)19-16-30)29-9-11-31(12-10-29)45-37(52)26-54-25-36(51)44-21-8-6-4-5-7-20-43/h9-12,27,30,32-35H,4-8,13-26,43H2,1-3H3,(H,44,51)(H,45,52)(H,46,53)
InChIKeyMUUJLYHERGHAMS-UHFFFAOYSA-N
XLogP5.93
TPSA156.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.98
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide (CID 131732417) is N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCN)cc1.
What is the InChIKey of N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is MUUJLYHERGHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62F2N8O4/c1-27(2)38-48-47-28(3)50(38)34-23-32-13-14-33(24-34)49(32)22-17-35(46-39(53)30-15-18-40(41,42)19-16-30)29-9-11-31(12-10-29)45-37(52)26-54-25-36(51)44-21-8-6-4-5-7-20-43/h9-12,27,30,32-35H,4-8,13-26,43H2,1-3H3,(H,44,51)(H,45,52)(H,46,53).
What are the key properties of N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 756.98 g/mol, XLogP of 5.93, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-[2-(7-aminoheptylamino)-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 131732417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).