Question 1

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

Accepted Answer

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 90201356) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Question 2

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

Accepted Answer

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)c4c3C3CCC4CC3)c3c2CC2(CCCC2)C3)[nH]1.

Question 3

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

Accepted Answer

The InChIKey is NKNVGQGILGXVNT-MXFRGBJTSA-N. The full InChI is InChI=1S/C53H62N8O6/c1-29(55-51(64)66-3)49(62)60-23-7-9-43(60)47-54-28-42(59-47)36-18-17-35(38-26-53(27-39(36)38)21-5-6-22-53)37-19-16-34(45-31-11-13-32(14-12-31)46(37)45)33-15-20-40-41(25-33)58-48(57-40)44-10-8-24-61(44)50(63)30(2)56-52(65)67-4/h15-20,25,28-32,43-44H,5-14,21-24,26-27H2,1-4H3,(H,54,59)(H,55,64)(H,56,65)(H,57,58)/t29-,30-,31?,32?,43-,44-/m0/s1.

Question 4

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

Accepted Answer

methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 907.13 g/mol, XLogP of 9.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90201356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID	90201356
Molecular Formula	C53H62N8O6
Molecular Weight	907.13 g/mol
Exact Mass	906.48
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILES	COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)c4c3C3CCC4CC3)c3c2CC2(CCCC2)C3)[nH]1
InChI	InChI=1S/C53H62N8O6/c1-29(55-51(64)66-3)49(62)60-23-7-9-43(60)47-54-28-42(59-47)36-18-17-35(38-26-53(27-39(36)38)21-5-6-22-53)37-19-16-34(45-31-11-13-32(14-12-31)46(37)45)33-15-20-40-41(25-33)58-48(57-40)44-10-8-24-61(44)50(63)30(2)56-52(65)67-4/h15-20,25,28-32,43-44H,5-14,21-24,26-27H2,1-4H3,(H,54,59)(H,55,64)(H,56,65)(H,57,58)/t29-,30-,31?,32?,43-,44-/m0/s1
InChIKey	NKNVGQGILGXVNT-MXFRGBJTSA-N
XLogP	9.52
TPSA	174.64 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	67
Complexity	—

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

About methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

Molecular Properties

Lipinski Rule of Five

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

Related Compounds

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