tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate

C38H55N5O5 — CID 163988146

IUPACtert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate
SMILESC=C1C=c2[nH]c(c(CC)c2C)=CC2=N/C(=C(CC(=O)OC)/C(C)=N/C[C@@H]([C@H](C)CC)C(C)N1)C(C(=O)NCCC(=O)OC(C)(C)C)=C2C
InChIInChI=1S/C38H55N5O5/c1-13-21(3)29-20-40-25(7)28(18-34(45)47-12)36-35(37(46)39-16-15-33(44)48-38(9,10)11)24(6)31(43-36)19-32-27(14-2)23(5)30(42-32)17-22(4)41-26(29)8/h17,19,21,26,29,41-42H,4,13-16,18,20H2,1-3,5-12H3,(H,39,46)/b30-17?,32-19?,36-28+,40-25+/t21-,26?,29+/m1/s1
InChIKeyJSJIOYNILYQIBH-ZBVHEENXSA-N
MW661.89 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate

tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate (PubChem CID 163988146) has the molecular formula C38H55N5O5 and a molecular weight of 661.89 g/mol. Its IUPAC name is tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate
PubChem CID163988146
Molecular FormulaC38H55N5O5
Molecular Weight661.89 g/mol
Exact Mass661.42
IUPAC Nametert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate
SMILESC=C1C=c2[nH]c(c(CC)c2C)=CC2=N/C(=C(CC(=O)OC)/C(C)=N/C[C@@H]([C@H](C)CC)C(C)N1)C(C(=O)NCCC(=O)OC(C)(C)C)=C2C
InChIInChI=1S/C38H55N5O5/c1-13-21(3)29-20-40-25(7)28(18-34(45)47-12)36-35(37(46)39-16-15-33(44)48-38(9,10)11)24(6)31(43-36)19-32-27(14-2)23(5)30(42-32)17-22(4)41-26(29)8/h17,19,21,26,29,41-42H,4,13-16,18,20H2,1-3,5-12H3,(H,39,46)/b30-17?,32-19?,36-28+,40-25+/t21-,26?,29+/m1/s1
InChIKeyJSJIOYNILYQIBH-ZBVHEENXSA-N
XLogP4.51
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.89
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate (CID 163988146) is tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate is C=C1C=c2[nH]c(c(CC)c2C)=CC2=N/C(=C(CC(=O)OC)/C(C)=N/C[C@@H]([C@H](C)CC)C(C)N1)C(C(=O)NCCC(=O)OC(C)(C)C)=C2C.
What is the InChIKey of tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate?
The InChIKey is JSJIOYNILYQIBH-ZBVHEENXSA-N. The full InChI is InChI=1S/C38H55N5O5/c1-13-21(3)29-20-40-25(7)28(18-34(45)47-12)36-35(37(46)39-16-15-33(44)48-38(9,10)11)24(6)31(43-36)19-32-27(14-2)23(5)30(42-32)17-22(4)41-26(29)8/h17,19,21,26,29,41-42H,4,13-16,18,20H2,1-3,5-12H3,(H,39,46)/b30-17?,32-19?,36-28+,40-25+/t21-,26?,29+/m1/s1.
What are the key properties of tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate?
tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate has a molecular weight of 661.89 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(6Z,11R)-11-[(2R)-butan-2-yl]-18-ethyl-7-(2-methoxy-2-oxoethyl)-4,8,12,17-tetramethyl-14-methylidene-9,13,19,20-tetrazatricyclo[14.2.1.13,6]icosa-1,3(20),4,6,8,15,17-heptaene-5-carbonyl]amino]propanoate is sourced from PubChem (CID 163988146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).