methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C50H66FN7O10 — CID 140558518

IUPACmethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2[C@@H](OC)[C@H](OC)[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(F)cc2)cc1)C(C)(C)C
InChIInChI=1S/C50H66FN7O10/c1-47(2,3)39(54-45(63)67-9)41(59)56-27-11-25-49(56,43(52)61)31-17-13-29(14-18-31)35-37(65-7)38(66-8)36(58(35)34-23-21-33(51)22-24-34)30-15-19-32(20-16-30)50(44(53)62)26-12-28-57(50)42(60)40(48(4,5)6)55-46(64)68-10/h13-24,35-40H,11-12,25-28H2,1-10H3,(H2,52,61)(H2,53,62)(H,54,63)(H,55,64)/t35-,36-,37+,38+,39+,40+,49-,50-/m0/s1
InChIKeyIKYFTFSECYFLLB-SGWFTPNOSA-N
MW944.12 g/mol
LogP5.31
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 140558518) has the molecular formula C50H66FN7O10 and a molecular weight of 944.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID140558518
Molecular FormulaC50H66FN7O10
Molecular Weight944.12 g/mol
Exact Mass943.49
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2[C@@H](OC)[C@H](OC)[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(F)cc2)cc1)C(C)(C)C
InChIInChI=1S/C50H66FN7O10/c1-47(2,3)39(54-45(63)67-9)41(59)56-27-11-25-49(56,43(52)61)31-17-13-29(14-18-31)35-37(65-7)38(66-8)36(58(35)34-23-21-33(51)22-24-34)30-15-19-32(20-16-30)50(44(53)62)26-12-28-57(50)42(60)40(48(4,5)6)55-46(64)68-10/h13-24,35-40H,11-12,25-28H2,1-10H3,(H2,52,61)(H2,53,62)(H,54,63)(H,55,64)/t35-,36-,37+,38+,39+,40+,49-,50-/m0/s1
InChIKeyIKYFTFSECYFLLB-SGWFTPNOSA-N
XLogP5.31
TPSA225.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.12
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 140558518) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2[C@@H](OC)[C@H](OC)[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(F)cc2)cc1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IKYFTFSECYFLLB-SGWFTPNOSA-N. The full InChI is InChI=1S/C50H66FN7O10/c1-47(2,3)39(54-45(63)67-9)41(59)56-27-11-25-49(56,43(52)61)31-17-13-29(14-18-31)35-37(65-7)38(66-8)36(58(35)34-23-21-33(51)22-24-34)30-15-19-32(20-16-30)50(44(53)62)26-12-28-57(50)42(60)40(48(4,5)6)55-46(64)68-10/h13-24,35-40H,11-12,25-28H2,1-10H3,(H2,52,61)(H2,53,62)(H,54,63)(H,55,64)/t35-,36-,37+,38+,39+,40+,49-,50-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 944.12 g/mol, XLogP of 5.31, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,3R,4R,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)-3,4-dimethoxypyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140558518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).