propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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

C44H64N6O6 — CID 167068703

IUPACpropan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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
SMILESCCC(C)C(C)CC(C)NC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OC(C)C)-c2ccccc21
InChIInChI=1S/C44H64N6O6/c1-11-30(4)31(5)26-32(6)46-42(54)43(7,8)23-25-55-44(9,10)22-24-45-37(51)20-21-38(52)49-27-33-16-12-13-17-34(33)41-40(35-18-14-15-19-36(35)49)47-48-50(41)28-39(53)56-29(2)3/h12-19,29-32H,11,20-28H2,1-10H3,(H,45,51)(H,46,54)
InChIKeyYSUJTRYIIGDPMB-UHFFFAOYSA-N
MW773.03 g/mol
LogP7.49
Rot. Bonds19

About propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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

propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 167068703) has the molecular formula C44H64N6O6 and a molecular weight of 773.03 g/mol. Its IUPAC name is propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 Namepropan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 CID167068703
Molecular FormulaC44H64N6O6
Molecular Weight773.03 g/mol
Exact Mass772.49
IUPAC Namepropan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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
SMILESCCC(C)C(C)CC(C)NC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OC(C)C)-c2ccccc21
InChIInChI=1S/C44H64N6O6/c1-11-30(4)31(5)26-32(6)46-42(54)43(7,8)23-25-55-44(9,10)22-24-45-37(51)20-21-38(52)49-27-33-16-12-13-17-34(33)41-40(35-18-14-15-19-36(35)49)47-48-50(41)28-39(53)56-29(2)3/h12-19,29-32H,11,20-28H2,1-10H3,(H,45,51)(H,46,54)
InChIKeyYSUJTRYIIGDPMB-UHFFFAOYSA-N
XLogP7.49
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.03
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 167068703) is propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 CCC(C)C(C)CC(C)NC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(=O)OC(C)C)-c2ccccc21.
What is the InChIKey of propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 YSUJTRYIIGDPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O6/c1-11-30(4)31(5)26-32(6)46-42(54)43(7,8)23-25-55-44(9,10)22-24-45-37(51)20-21-38(52)49-27-33-16-12-13-17-34(33)41-40(35-18-14-15-19-36(35)49)47-48-50(41)28-39(53)56-29(2)3/h12-19,29-32H,11,20-28H2,1-10H3,(H,45,51)(H,46,54).
What are the key properties of propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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?
propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 773.03 g/mol, XLogP of 7.49, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]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 167068703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).