Question 1

What is the IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

Accepted Answer

The IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 90053714) is methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Question 2

What is the SMILES notation for methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

Accepted Answer

The canonical SMILES for methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)[nH]4)c4c3C3CC(C)CC4N3)cc2)[nH]1)C1CCCCC1.

Question 3

What is the InChIKey of methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

Accepted Answer

The InChIKey is VAHRPBAWZNFWCA-GXSRTCKISA-N. The full InChI is InChI=1S/C52H67N9O6/c1-30-26-37-43-35(31-18-20-32(21-19-31)39-28-53-47(56-39)41-16-10-24-60(41)49(62)45(58-51(64)66-2)33-12-6-4-7-13-33)22-23-36(44(43)38(27-30)55-37)40-29-54-48(57-40)42-17-11-25-61(42)50(63)46(59-52(65)67-3)34-14-8-5-9-15-34/h18-23,28-30,33-34,37-38,41-42,45-46,55H,4-17,24-27H2,1-3H3,(H,53,56)(H,54,57)(H,58,64)(H,59,65)/t30?,37?,38?,41-,42+,45+,46+/m1/s1.

Question 4

What are the key properties of methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

Accepted Answer

methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 914.16 g/mol, XLogP of 9.19, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90053714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	914.16
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

About methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

Molecular Properties

Lipinski Rule of Five

Analyze methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID	90053714
Molecular Formula	C52H67N9O6
Molecular Weight	914.16 g/mol
Exact Mass	913.52
IUPAC Name	methyl N-[(1S)-1-cyclohexyl-2-[(2R)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)[nH]4)c4c3C3CC(C)CC4N3)cc2)[nH]1)C1CCCCC1
InChI	InChI=1S/C52H67N9O6/c1-30-26-37-43-35(31-18-20-32(21-19-31)39-28-53-47(56-39)41-16-10-24-60(41)49(62)45(58-51(64)66-2)33-12-6-4-7-13-33)22-23-36(44(43)38(27-30)55-37)40-29-54-48(57-40)42-17-11-25-61(42)50(63)46(59-52(65)67-3)34-14-8-5-9-15-34/h18-23,28-30,33-34,37-38,41-42,45-46,55H,4-17,24-27H2,1-3H3,(H,53,56)(H,54,57)(H,58,64)(H,59,65)/t30?,37?,38?,41-,42+,45+,46+/m1/s1
InChIKey	VAHRPBAWZNFWCA-GXSRTCKISA-N
XLogP	9.19
TPSA	186.67 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	67
Complexity	—