[(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

C51H61N9O10 — CID 144971061

IUPAC[(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](NC(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C51H61N9O10/c1-28(2)42(56-49(63)66-5)47(61)59-20-8-7-9-39(59)45-52-22-37(54-45)32-14-10-30(11-15-32)31-12-16-33(17-13-31)38-23-53-46(55-38)40-21-35(25-60(40)48(62)43(29(3)4)57-50(64)67-6)70-51(65)58-24-34-18-19-41-44(36(34)26-58)69-27-68-41/h10-19,22-23,28-29,35,39-40,42-43,49,56,63H,7-9,20-21,24-27H2,1-6H3,(H,52,54)(H,53,55)(H,57,64)/t35-,39-,40?,42-,43-,49?/m0/s1
InChIKeyDSWHBLGJUZZULH-PTMZBKBESA-N
MW960.10 g/mol
LogP6.63
Rot. Bonds14

About [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

[(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (PubChem CID 144971061) has the molecular formula C51H61N9O10 and a molecular weight of 960.10 g/mol. Its IUPAC name is [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.

Molecular Properties

Compound Name[(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
PubChem CID144971061
Molecular FormulaC51H61N9O10
Molecular Weight960.10 g/mol
Exact Mass959.45
IUPAC Name[(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](NC(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C51H61N9O10/c1-28(2)42(56-49(63)66-5)47(61)59-20-8-7-9-39(59)45-52-22-37(54-45)32-14-10-30(11-15-32)31-12-16-33(17-13-31)38-23-53-46(55-38)40-21-35(25-60(40)48(62)43(29(3)4)57-50(64)67-6)70-51(65)58-24-34-18-19-41-44(36(34)26-58)69-27-68-41/h10-19,22-23,28-29,35,39-40,42-43,49,56,63H,7-9,20-21,24-27H2,1-6H3,(H,52,54)(H,53,55)(H,57,64)/t35-,39-,40?,42-,43-,49?/m0/s1
InChIKeyDSWHBLGJUZZULH-PTMZBKBESA-N
XLogP6.63
TPSA225.80 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.10
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
The IUPAC name of [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (CID 144971061) is [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.
What is the SMILES notation for [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
The canonical SMILES for [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is COC(=O)N[C@H](C(=O)N1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](NC(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
The InChIKey is DSWHBLGJUZZULH-PTMZBKBESA-N. The full InChI is InChI=1S/C51H61N9O10/c1-28(2)42(56-49(63)66-5)47(61)59-20-8-7-9-39(59)45-52-22-37(54-45)32-14-10-30(11-15-32)31-12-16-33(17-13-31)38-23-53-46(55-38)40-21-35(25-60(40)48(62)43(29(3)4)57-50(64)67-6)70-51(65)58-24-34-18-19-41-44(36(34)26-58)69-27-68-41/h10-19,22-23,28-29,35,39-40,42-43,49,56,63H,7-9,20-21,24-27H2,1-6H3,(H,52,54)(H,53,55)(H,57,64)/t35-,39-,40?,42-,43-,49?/m0/s1.
What are the key properties of [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
[(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate has a molecular weight of 960.10 g/mol, XLogP of 6.63, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is sourced from PubChem (CID 144971061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).