tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C113H123ClN14O14 — CID 162253215

About tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 162253215) has the molecular formula C113H123ClN14O14 and a molecular weight of 1936.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 162253215
• Molecular Formula: C113H123ClN14O14
• Molecular Weight: 1936.76 g/mol
• Exact Mass: 1934.90
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(c4)CCC4=C5CC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)C5CC5)C5CCOCC5)=N4)ccc3c2)[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(c4)CCC4=C5CC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C5CCOCC5)=N4)ccc3c2)[nH]1)c1ccccc1.O=C(Cl)C1CC1
• InChI: InChI=1S/C55H61N7O7.C54H57N7O6.C4H5ClO/c1-55(2,3)69-54(66)60-49(34-22-26-68-27-23-34)51(63)61-24-8-12-46(61)44-31-42-41-20-18-38(29-39(41)19-21-43(42)57-44)35-14-15-37-30-40(17-16-36(37)28-35)45-32-56-50(58-45)47-13-9-25-62(47)52(64)48(59-53(65)67-4)33-10-6-5-7-11-33;1-66-54(65)59-49(32-7-3-2-4-8-32)53(64)61-24-6-10-47(61)50-55-31-45(57-50)40-16-15-36-27-35(13-14-37(36)29-40)38-17-19-41-39(28-38)18-20-43-42(41)30-44(56-43)46-9-5-23-60(46)52(63)48(33-21-25-67-26-22-33)58-51(62)34-11-12-34;5-4(6)3-1-2-3/h5-7,10-11,14-18,20,28-30,32,34,46-49H,8-9,12-13,19,21-27,31H2,1-4H3,(H,56,58)(H,59,65)(H,60,66);2-4,7-8,13-17,19,27-29,31,33-34,46-49H,5-6,9-12,18,20-26,30H2,1H3,(H,55,57)(H,58,62)(H,59,65);3H,1-2H2/t46-,47-,48+,49-;46-,47-,48-,49+;/m00./s1
• InChIKey: ZYGIUJTVXUTQDH-NXKASIMBSA-N
• XLogP: 19.10
• TPSA: 342.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.76
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 162253215) is tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(c4)CCC4=C5CC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)C5CC5)C5CCOCC5)=N4)ccc3c2)[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(c4)CCC4=C5CC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C5CCOCC5)=N4)ccc3c2)[nH]1)c1ccccc1.O=C(Cl)C1CC1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ZYGIUJTVXUTQDH-NXKASIMBSA-N. The full InChI is InChI=1S/C55H61N7O7.C54H57N7O6.C4H5ClO/c1-55(2,3)69-54(66)60-49(34-22-26-68-27-23-34)51(63)61-24-8-12-46(61)44-31-42-41-20-18-38(29-39(41)19-21-43(42)57-44)35-14-15-37-30-40(17-16-36(37)28-35)45-32-56-50(58-45)47-13-9-25-62(47)52(64)48(59-53(65)67-4)33-10-6-5-7-11-33;1-66-54(65)59-49(32-7-3-2-4-8-32)53(64)61-24-6-10-47(61)50-55-31-45(57-50)40-16-15-36-27-35(13-14-37(36)29-40)38-17-19-41-39(28-38)18-20-43-42(41)30-44(56-43)46-9-5-23-60(46)52(63)48(33-21-25-67-26-22-33)58-51(62)34-11-12-34;5-4(6)3-1-2-3/h5-7,10-11,14-18,20,28-30,32,34,46-49H,8-9,12-13,19,21-27,31H2,1-4H3,(H,56,58)(H,59,65)(H,60,66);2-4,7-8,13-17,19,27-29,31,33-34,46-49H,5-6,9-12,18,20-26,30H2,1H3,(H,55,57)(H,58,62)(H,59,65);3H,1-2H2/t46-,47-,48+,49-;46-,47-,48-,49+;/m00./s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1936.76 g/mol, XLogP of 19.10, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 162253215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).