tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C40H49N3O12 — CID 172636305

IUPACtert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOc1ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)Nc1cccc(C2CC(=O)c3c(cc(OC)c(OC)c3OC)O2)c1
InChIInChI=1S/C40H49N3O12/c1-39(2,3)54-32(45)17-15-26(43-38(48)55-40(4,5)6)37(47)42-24-14-16-28(49-7)25(19-24)36(46)41-23-13-11-12-22(18-23)29-20-27(44)33-30(53-29)21-31(50-8)34(51-9)35(33)52-10/h11-14,16,18-19,21,26,29H,15,17,20H2,1-10H3,(H,41,46)(H,42,47)(H,43,48)/t26-,29?/m0/s1
InChIKeyJUSABXJZFMMBKI-QUWDGAPNSA-N
MW763.84 g/mol
LogP6.63
Rot. Bonds13

About tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 172636305) has the molecular formula C40H49N3O12 and a molecular weight of 763.84 g/mol. Its IUPAC name is tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID172636305
Molecular FormulaC40H49N3O12
Molecular Weight763.84 g/mol
Exact Mass763.33
IUPAC Nametert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOc1ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)Nc1cccc(C2CC(=O)c3c(cc(OC)c(OC)c3OC)O2)c1
InChIInChI=1S/C40H49N3O12/c1-39(2,3)54-32(45)17-15-26(43-38(48)55-40(4,5)6)37(47)42-24-14-16-28(49-7)25(19-24)36(46)41-23-13-11-12-22(18-23)29-20-27(44)33-30(53-29)21-31(50-8)34(51-9)35(33)52-10/h11-14,16,18-19,21,26,29H,15,17,20H2,1-10H3,(H,41,46)(H,42,47)(H,43,48)/t26-,29?/m0/s1
InChIKeyJUSABXJZFMMBKI-QUWDGAPNSA-N
XLogP6.63
TPSA186.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.84
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 172636305) is tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COc1ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)Nc1cccc(C2CC(=O)c3c(cc(OC)c(OC)c3OC)O2)c1.
What is the InChIKey of tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is JUSABXJZFMMBKI-QUWDGAPNSA-N. The full InChI is InChI=1S/C40H49N3O12/c1-39(2,3)54-32(45)17-15-26(43-38(48)55-40(4,5)6)37(47)42-24-14-16-28(49-7)25(19-24)36(46)41-23-13-11-12-22(18-23)29-20-27(44)33-30(53-29)21-31(50-8)34(51-9)35(33)52-10/h11-14,16,18-19,21,26,29H,15,17,20H2,1-10H3,(H,41,46)(H,42,47)(H,43,48)/t26-,29?/m0/s1.
What are the key properties of tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 763.84 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 172636305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).