[1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate

C50H60N14O10 — CID 56848828

IUPAC[1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(COC(C)=O)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](n6cc(COC(C)=O)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C50H60N14O10/c1-27(2)43(55-49(69)71-7)47(67)61-23-37(63-21-35(57-59-63)25-73-29(5)65)17-41(61)45-51-19-39(53-45)33-13-9-31(10-14-33)32-11-15-34(16-12-32)40-20-52-46(54-40)42-18-38(64-22-36(58-60-64)26-74-30(6)66)24-62(42)48(68)44(28(3)4)56-50(70)72-8/h9-16,19-22,27-28,37-38,41-44H,17-18,23-26H2,1-8H3,(H,51,53)(H,52,54)(H,55,69)(H,56,70)/t37-,38-,41-,42-,43-,44-/m0/s1
InChIKeyKGHRAGNHBYZGSU-PUOKLQSYSA-N
MW1017.12 g/mol
LogP5.23
Rot. Bonds17

About [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate

[1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate (PubChem CID 56848828) has the molecular formula C50H60N14O10 and a molecular weight of 1017.12 g/mol. Its IUPAC name is [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate
PubChem CID56848828
Molecular FormulaC50H60N14O10
Molecular Weight1017.12 g/mol
Exact Mass1016.46
IUPAC Name[1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(COC(C)=O)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](n6cc(COC(C)=O)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C50H60N14O10/c1-27(2)43(55-49(69)71-7)47(67)61-23-37(63-21-35(57-59-63)25-73-29(5)65)17-41(61)45-51-19-39(53-45)33-13-9-31(10-14-33)32-11-15-34(16-12-32)40-20-52-46(54-40)42-18-38(64-22-36(58-60-64)26-74-30(6)66)24-62(42)48(68)44(28(3)4)56-50(70)72-8/h9-16,19-22,27-28,37-38,41-44H,17-18,23-26H2,1-8H3,(H,51,53)(H,52,54)(H,55,69)(H,56,70)/t37-,38-,41-,42-,43-,44-/m0/s1
InChIKeyKGHRAGNHBYZGSU-PUOKLQSYSA-N
XLogP5.23
TPSA288.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.12
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate?
The IUPAC name of [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate (CID 56848828) is [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate.
What is the SMILES notation for [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate?
The canonical SMILES for [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate is COC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(COC(C)=O)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](n6cc(COC(C)=O)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 [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate?
The InChIKey is KGHRAGNHBYZGSU-PUOKLQSYSA-N. The full InChI is InChI=1S/C50H60N14O10/c1-27(2)43(55-49(69)71-7)47(67)61-23-37(63-21-35(57-59-63)25-73-29(5)65)17-41(61)45-51-19-39(53-45)33-13-9-31(10-14-33)32-11-15-34(16-12-32)40-20-52-46(54-40)42-18-38(64-22-36(58-60-64)26-74-30(6)66)24-62(42)48(68)44(28(3)4)56-50(70)72-8/h9-16,19-22,27-28,37-38,41-44H,17-18,23-26H2,1-8H3,(H,51,53)(H,52,54)(H,55,69)(H,56,70)/t37-,38-,41-,42-,43-,44-/m0/s1.
What are the key properties of [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate?
[1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate has a molecular weight of 1017.12 g/mol, XLogP of 5.23, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,5S)-5-[5-[4-[4-[2-[(2S,4S)-4-[4-(acetyloxymethyl)triazol-1-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]triazol-4-yl]methyl acetate is sourced from PubChem (CID 56848828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).