methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate

C44H53FN6O7 — CID 122527567

IUPACmethyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)NCC1=NC=C(c2ccc(C3=Cc4cc(C5=CN=C(CN(C)C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4C3)c(F)c2)C1)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C44H53FN6O7/c1-24(2)39(49-43(54)56-6)42(53)51(5)23-36-18-34(21-47-36)28-9-8-27-15-31(16-30(27)14-28)37-11-10-29(19-38(37)45)33-17-35(46-20-33)22-48-41(52)40(50-44(55)57-7)32-12-25(3)58-26(4)13-32/h8-11,14,16,19-21,24-26,32,39-40H,12-13,15,17-18,22-23H2,1-7H3,(H,48,52)(H,49,54)(H,50,55)/t25-,26+,32?,39-,40?/m0/s1
InChIKeyGULHUKRGPCNSST-PPPWTJNJSA-N
MW796.94 g/mol
LogP6.18
Rot. Bonds13

About methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate

methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 122527567) has the molecular formula C44H53FN6O7 and a molecular weight of 796.94 g/mol. Its IUPAC name is methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate
PubChem CID122527567
Molecular FormulaC44H53FN6O7
Molecular Weight796.94 g/mol
Exact Mass796.40
IUPAC Namemethyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)NCC1=NC=C(c2ccc(C3=Cc4cc(C5=CN=C(CN(C)C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4C3)c(F)c2)C1)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C44H53FN6O7/c1-24(2)39(49-43(54)56-6)42(53)51(5)23-36-18-34(21-47-36)28-9-8-27-15-31(16-30(27)14-28)37-11-10-29(19-38(37)45)33-17-35(46-20-33)22-48-41(52)40(50-44(55)57-7)32-12-25(3)58-26(4)13-32/h8-11,14,16,19-21,24-26,32,39-40H,12-13,15,17-18,22-23H2,1-7H3,(H,48,52)(H,49,54)(H,50,55)/t25-,26+,32?,39-,40?/m0/s1
InChIKeyGULHUKRGPCNSST-PPPWTJNJSA-N
XLogP6.18
TPSA160.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate (CID 122527567) is methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)NCC1=NC=C(c2ccc(C3=Cc4cc(C5=CN=C(CN(C)C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4C3)c(F)c2)C1)C1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is GULHUKRGPCNSST-PPPWTJNJSA-N. The full InChI is InChI=1S/C44H53FN6O7/c1-24(2)39(49-43(54)56-6)42(53)51(5)23-36-18-34(21-47-36)28-9-8-27-15-31(16-30(27)14-28)37-11-10-29(19-38(37)45)33-17-35(46-20-33)22-48-41(52)40(50-44(55)57-7)32-12-25(3)58-26(4)13-32/h8-11,14,16,19-21,24-26,32,39-40H,12-13,15,17-18,22-23H2,1-7H3,(H,48,52)(H,49,54)(H,50,55)/t25-,26+,32?,39-,40?/m0/s1.
What are the key properties of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate?
methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 796.94 g/mol, XLogP of 6.18, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[[4-[3-fluoro-4-[5-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]methyl]-3H-pyrrol-4-yl]-1H-inden-2-yl]phenyl]-3H-pyrrol-2-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 122527567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).