methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C54H62F2N8O8 — CID 146518760

IUPACmethyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H](COCC7CCCCC7)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)c3)c(OC(F)F)c2)[nH]1)C(C)C
InChIInChI=1S/C54H62F2N8O8/c1-31(2)45(61-53(67)69-3)50(65)63-23-11-16-42(63)48-57-27-41(59-48)37-18-20-38(44(26-37)72-52(55)56)35-17-21-39-36(25-35)19-22-40-47(39)60-49(58-40)43-24-33(30-71-29-32-12-7-5-8-13-32)28-64(43)51(66)46(62-54(68)70-4)34-14-9-6-10-15-34/h6,9-10,14-15,17-22,25-27,31-33,42-43,45-46,52H,5,7-8,11-13,16,23-24,28-30H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,42-,43-,45-,46+/m0/s1
InChIKeyRTTKLIPOVFWZRC-XFIRCFAKSA-N
MW989.13 g/mol
LogP10.00
Rot. Bonds16

About methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146518760) has the molecular formula C54H62F2N8O8 and a molecular weight of 989.13 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID146518760
Molecular FormulaC54H62F2N8O8
Molecular Weight989.13 g/mol
Exact Mass988.47
IUPAC Namemethyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H](COCC7CCCCC7)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)c3)c(OC(F)F)c2)[nH]1)C(C)C
InChIInChI=1S/C54H62F2N8O8/c1-31(2)45(61-53(67)69-3)50(65)63-23-11-16-42(63)48-57-27-41(59-48)37-18-20-38(44(26-37)72-52(55)56)35-17-21-39-36(25-35)19-22-40-47(39)60-49(58-40)43-24-33(30-71-29-32-12-7-5-8-13-32)28-64(43)51(66)46(62-54(68)70-4)34-14-9-6-10-15-34/h6,9-10,14-15,17-22,25-27,31-33,42-43,45-46,52H,5,7-8,11-13,16,23-24,28-30H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,42-,43-,45-,46+/m0/s1
InChIKeyRTTKLIPOVFWZRC-XFIRCFAKSA-N
XLogP10.00
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.13
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 146518760) is methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H](COCC7CCCCC7)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)c3)c(OC(F)F)c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is RTTKLIPOVFWZRC-XFIRCFAKSA-N. The full InChI is InChI=1S/C54H62F2N8O8/c1-31(2)45(61-53(67)69-3)50(65)63-23-11-16-42(63)48-57-27-41(59-48)37-18-20-38(44(26-37)72-52(55)56)35-17-21-39-36(25-35)19-22-40-47(39)60-49(58-40)43-24-33(30-71-29-32-12-7-5-8-13-32)28-64(43)51(66)46(62-54(68)70-4)34-14-9-6-10-15-34/h6,9-10,14-15,17-22,25-27,31-33,42-43,45-46,52H,5,7-8,11-13,16,23-24,28-30H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,42-,43-,45-,46+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 989.13 g/mol, XLogP of 10.00, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-(difluoromethoxy)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146518760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).