methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate

C49H58N14O10 — CID 71595154

IUPACmethyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)NC[C@H](C(=O)N1C[C@@H](n2cc(C(=O)OC)nn2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](n6cc(C(=O)OC)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C49H58N14O10/c1-26(2)34(19-52-48(68)72-7)44(64)60-22-32(62-24-37(56-58-62)46(66)70-5)17-39(60)42-50-20-35(53-42)30-13-9-28(10-14-30)29-11-15-31(16-12-29)36-21-51-43(54-36)40-18-33(63-25-38(57-59-63)47(67)71-6)23-61(40)45(65)41(27(3)4)55-49(69)73-8/h9-16,20-21,24-27,32-34,39-41H,17-19,22-23H2,1-8H3,(H,50,53)(H,51,54)(H,52,68)(H,55,69)/t32-,33-,34-,39?,40?,41-/m0/s1
InChIKeyHCJAAKJCTQJRDK-VROHFXBASA-N
MW1003.09 g/mol
LogP4.93
Rot. Bonds16

About methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 71595154) has the molecular formula C49H58N14O10 and a molecular weight of 1003.09 g/mol. Its IUPAC name is methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID71595154
Molecular FormulaC49H58N14O10
Molecular Weight1003.09 g/mol
Exact Mass1002.45
IUPAC Namemethyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)NC[C@H](C(=O)N1C[C@@H](n2cc(C(=O)OC)nn2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](n6cc(C(=O)OC)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C49H58N14O10/c1-26(2)34(19-52-48(68)72-7)44(64)60-22-32(62-24-37(56-58-62)46(66)70-5)17-39(60)42-50-20-35(53-42)30-13-9-28(10-14-30)29-11-15-31(16-12-29)36-21-51-43(54-36)40-18-33(63-25-38(57-59-63)47(67)71-6)23-61(40)45(65)41(27(3)4)55-49(69)73-8/h9-16,20-21,24-27,32-34,39-41H,17-19,22-23H2,1-8H3,(H,50,53)(H,51,54)(H,52,68)(H,55,69)/t32-,33-,34-,39?,40?,41-/m0/s1
InChIKeyHCJAAKJCTQJRDK-VROHFXBASA-N
XLogP4.93
TPSA288.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.09
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

Daclatasvir
CID 25154714
Gsk-2336805
CID 57339460
Daclatasvir Dihydrochloride
CID 25154713
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46937954
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 50938544
methyl 1-[(3R,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56848829
Methyl [(1S)-1-({(2S)-2-[4-(4'-{2-[2-acetyl-6-((2S)-3-methyl-2-{[(methyloxy)carbonyl]amino}butanoyl)-2,6-diazaspiro[3.4]oct-7-yl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}carbonyl)-2-methylpropyl]carbamate
CID 58313080
Methyl [(1S)-2-methyl-1-({(2S)-2-[4-(4'-{2-[2-[(methylamino)carbonyl]-6-((2S)-3-methyl-2-{[(methyloxy)carbonyl]amino}butanoyl)-2,6-diazaspiro[3.4]oct-7-yl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}carbonyl)propyl]carbamate
CID 58313105
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-6,9-dioxa-3-azaspiro[4.4]nonan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,9-dioxa-3-azaspiro[4.4]nonane-3-carbonyl]-2-methyl-propyl]carbamate
CID 58313156
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-2,7-diazaspiro[3.4]octan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58313161
methyl 3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 58313176
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58449610

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 71595154) is methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)NC[C@H](C(=O)N1C[C@@H](n2cc(C(=O)OC)nn2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](n6cc(C(=O)OC)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is HCJAAKJCTQJRDK-VROHFXBASA-N. The full InChI is InChI=1S/C49H58N14O10/c1-26(2)34(19-52-48(68)72-7)44(64)60-22-32(62-24-37(56-58-62)46(66)70-5)17-39(60)42-50-20-35(53-42)30-13-9-28(10-14-30)29-11-15-31(16-12-29)36-21-51-43(54-36)40-18-33(63-25-38(57-59-63)47(67)71-6)23-61(40)45(65)41(27(3)4)55-49(69)73-8/h9-16,20-21,24-27,32-34,39-41H,17-19,22-23H2,1-8H3,(H,50,53)(H,51,54)(H,52,68)(H,55,69)/t32-,33-,34-,39?,40?,41-/m0/s1.
What are the key properties of methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 1003.09 g/mol, XLogP of 4.93, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-5-[5-[4-[4-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(4-methoxycarbonyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 71595154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).