methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C50H59N7O7 — CID 136955328

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1/C(C)=N/C=C(\C)c1ccc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]c(=O)c4c3)c3c2CC2(CCCC2)C3)cc1
InChIInChI=1S/C50H59N7O7/c1-29(28-51-30(2)42-11-9-23-56(42)46(59)31(3)52-48(61)63-5)33-13-15-34(16-14-33)36-18-19-37(40-27-50(26-39(36)40)21-7-8-22-50)35-17-20-41-38(25-35)45(58)55-44(54-41)43-12-10-24-57(43)47(60)32(4)53-49(62)64-6/h13-20,25,28,31-32,42-43H,7-12,21-24,26-27H2,1-6H3,(H,52,61)(H,53,62)(H,54,55,58)/b29-28+,51-30+/t31-,32-,42-,43-/m0/s1
InChIKeyGVNYTZZHWJPWGK-SZXOTHQDSA-N
MW870.06 g/mol
LogP7.88
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 136955328) has the molecular formula C50H59N7O7 and a molecular weight of 870.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID136955328
Molecular FormulaC50H59N7O7
Molecular Weight870.06 g/mol
Exact Mass869.45
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1/C(C)=N/C=C(\C)c1ccc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]c(=O)c4c3)c3c2CC2(CCCC2)C3)cc1
InChIInChI=1S/C50H59N7O7/c1-29(28-51-30(2)42-11-9-23-56(42)46(59)31(3)52-48(61)63-5)33-13-15-34(16-14-33)36-18-19-37(40-27-50(26-39(36)40)21-7-8-22-50)35-17-20-41-38(25-35)45(58)55-44(54-41)43-12-10-24-57(43)47(60)32(4)53-49(62)64-6/h13-20,25,28,31-32,42-43H,7-12,21-24,26-27H2,1-6H3,(H,52,61)(H,53,62)(H,54,55,58)/b29-28+,51-30+/t31-,32-,42-,43-/m0/s1
InChIKeyGVNYTZZHWJPWGK-SZXOTHQDSA-N
XLogP7.88
TPSA175.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.06
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 136955328) is methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1/C(C)=N/C=C(\C)c1ccc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]c(=O)c4c3)c3c2CC2(CCCC2)C3)cc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is GVNYTZZHWJPWGK-SZXOTHQDSA-N. The full InChI is InChI=1S/C50H59N7O7/c1-29(28-51-30(2)42-11-9-23-56(42)46(59)31(3)52-48(61)63-5)33-13-15-34(16-14-33)36-18-19-37(40-27-50(26-39(36)40)21-7-8-22-50)35-17-20-41-38(25-35)45(58)55-44(54-41)43-12-10-24-57(43)47(60)32(4)53-49(62)64-6/h13-20,25,28,31-32,42-43H,7-12,21-24,26-27H2,1-6H3,(H,52,61)(H,53,62)(H,54,55,58)/b29-28+,51-30+/t31-,32-,42-,43-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 870.06 g/mol, XLogP of 7.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[(E)-1-[1-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 136955328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).