1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid

C37H46F3N7O8 — CID 54673002

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3cc2OCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)(C(=O)O)CC1
InChIInChI=1S/C37H46F3N7O8/c1-35(2,3)55-34(51)47-16-14-36(15-17-47,30(49)50)22-42-29(48)27-13-10-25-20-28(27)53-19-7-5-4-6-18-52-26-11-8-24(9-12-26)21-41-31-44-32(43-25)46-33(45-31)54-23-37(38,39)40/h8-13,20H,4-7,14-19,21-23H2,1-3H3,(H,42,48)(H,49,50)(H2,41,43,44,45,46)
InChIKeySXTNPBGNOQSYEO-UHFFFAOYSA-N
MW773.81 g/mol
LogP6.33
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid (PubChem CID 54673002) has the molecular formula C37H46F3N7O8 and a molecular weight of 773.81 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid
PubChem CID54673002
Molecular FormulaC37H46F3N7O8
Molecular Weight773.81 g/mol
Exact Mass773.34
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3cc2OCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)(C(=O)O)CC1
InChIInChI=1S/C37H46F3N7O8/c1-35(2,3)55-34(51)47-16-14-36(15-17-47,30(49)50)22-42-29(48)27-13-10-25-20-28(27)53-19-7-5-4-6-18-52-26-11-8-24(9-12-26)21-41-31-44-32(43-25)46-33(45-31)54-23-37(38,39)40/h8-13,20H,4-7,14-19,21-23H2,1-3H3,(H,42,48)(H,49,50)(H2,41,43,44,45,46)
InChIKeySXTNPBGNOQSYEO-UHFFFAOYSA-N
XLogP6.33
TPSA186.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.81
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid (CID 54673002) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3cc2OCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)N3)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid?
The InChIKey is SXTNPBGNOQSYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O8/c1-35(2,3)55-34(51)47-16-14-36(15-17-47,30(49)50)22-42-29(48)27-13-10-25-20-28(27)53-19-7-5-4-6-18-52-26-11-8-24(9-12-26)21-41-31-44-32(43-25)46-33(45-31)54-23-37(38,39)40/h8-13,20H,4-7,14-19,21-23H2,1-3H3,(H,42,48)(H,49,50)(H2,41,43,44,45,46).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid has a molecular weight of 773.81 g/mol, XLogP of 6.33, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54673002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).