2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

C45H66N8O5 — CID 154677971

IUPAC2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
SMILESCC(C/N=C(\N)C(C)(C)CCOC(C)(C)CNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OCCNC(C)C)-c2ccccc21)CC1(C)CC1C
InChIInChI=1S/C45H66N8O5/c1-30(2)47-21-23-57-39(56)28-53-41-34-15-11-10-14-33(34)27-52(36-17-13-12-16-35(36)40(41)50-51-53)38(55)19-18-37(54)49-29-44(7,8)58-22-20-43(5,6)42(46)48-26-31(3)24-45(9)25-32(45)4/h10-17,30-32,47H,18-29H2,1-9H3,(H2,46,48)(H,49,54)
InChIKeyIITMLWAOLLJLHD-UHFFFAOYSA-N
MW799.07 g/mol
LogP6.54
Rot. Bonds20

About 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (PubChem CID 154677971) has the molecular formula C45H66N8O5 and a molecular weight of 799.07 g/mol. Its IUPAC name is 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.

Molecular Properties

Compound Name2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
PubChem CID154677971
Molecular FormulaC45H66N8O5
Molecular Weight799.07 g/mol
Exact Mass798.52
IUPAC Name2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
SMILESCC(C/N=C(\N)C(C)(C)CCOC(C)(C)CNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OCCNC(C)C)-c2ccccc21)CC1(C)CC1C
InChIInChI=1S/C45H66N8O5/c1-30(2)47-21-23-57-39(56)28-53-41-34-15-11-10-14-33(34)27-52(36-17-13-12-16-35(36)40(41)50-51-53)38(55)19-18-37(54)49-29-44(7,8)58-22-20-43(5,6)42(46)48-26-31(3)24-45(9)25-32(45)4/h10-17,30-32,47H,18-29H2,1-9H3,(H2,46,48)(H,49,54)
InChIKeyIITMLWAOLLJLHD-UHFFFAOYSA-N
XLogP6.54
TPSA166.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.07
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
The IUPAC name of 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (CID 154677971) is 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.
What is the SMILES notation for 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
The canonical SMILES for 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is CC(C/N=C(\N)C(C)(C)CCOC(C)(C)CNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OCCNC(C)C)-c2ccccc21)CC1(C)CC1C.
What is the InChIKey of 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
The InChIKey is IITMLWAOLLJLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N8O5/c1-30(2)47-21-23-57-39(56)28-53-41-34-15-11-10-14-33(34)27-52(36-17-13-12-16-35(36)40(41)50-51-53)38(55)19-18-37(54)49-29-44(7,8)58-22-20-43(5,6)42(46)48-26-31(3)24-45(9)25-32(45)4/h10-17,30-32,47H,18-29H2,1-9H3,(H2,46,48)(H,49,54).
What are the key properties of 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate has a molecular weight of 799.07 g/mol, XLogP of 6.54, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is sourced from PubChem (CID 154677971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).