methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate

C48H56N14O10 — CID 56848774

IUPACmethyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[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/C48H56N14O10/c1-25(2)39(53-47(67)71-7)43(63)59-21-31(61-23-35(55-57-61)45(65)69-5)17-37(59)41-49-19-33(51-41)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34-20-50-42(52-34)38-18-32(62-24-36(56-58-62)46(66)70-6)22-60(38)44(64)40(26(3)4)54-48(68)72-8/h9-16,19-20,23-26,31-32,37-40H,17-18,21-22H2,1-8H3,(H,49,51)(H,50,52)(H,53,67)(H,54,68)/t31-,32-,37-,38-,39-,40-/m0/s1
InChIKeyUIYBRPCVJPCSNB-WGQIWHIRSA-N
MW989.06 g/mol
LogP4.68
Rot. Bonds15

About methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 56848774) has the molecular formula C48H56N14O10 and a molecular weight of 989.06 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID56848774
Molecular FormulaC48H56N14O10
Molecular Weight989.06 g/mol
Exact Mass988.43
IUPAC Namemethyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[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/C48H56N14O10/c1-25(2)39(53-47(67)71-7)43(63)59-21-31(61-23-35(55-57-61)45(65)69-5)17-37(59)41-49-19-33(51-41)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34-20-50-42(52-34)38-18-32(62-24-36(56-58-62)46(66)70-6)22-60(38)44(64)40(26(3)4)54-48(68)72-8/h9-16,19-20,23-26,31-32,37-40H,17-18,21-22H2,1-8H3,(H,49,51)(H,50,52)(H,53,67)(H,54,68)/t31-,32-,37-,38-,39-,40-/m0/s1
InChIKeyUIYBRPCVJPCSNB-WGQIWHIRSA-N
XLogP4.68
TPSA288.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.06
LogP ≤ 54.68
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,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate (CID 56848774) is methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[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,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is UIYBRPCVJPCSNB-WGQIWHIRSA-N. The full InChI is InChI=1S/C48H56N14O10/c1-25(2)39(53-47(67)71-7)43(63)59-21-31(61-23-35(55-57-61)45(65)69-5)17-37(59)41-49-19-33(51-41)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34-20-50-42(52-34)38-18-32(62-24-36(56-58-62)46(66)70-6)22-60(38)44(64)40(26(3)4)54-48(68)72-8/h9-16,19-20,23-26,31-32,37-40H,17-18,21-22H2,1-8H3,(H,49,51)(H,50,52)(H,53,67)(H,54,68)/t31-,32-,37-,38-,39-,40-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 989.06 g/mol, XLogP of 4.68, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(2S,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]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 56848774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).