tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C49H65N9O8 — CID 58313123

IUPACtert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C49H65N9O8/c1-29(2)39(54-45(61)64-8)43(59)57-22-10-11-37(57)41-50-26-35(52-41)33-16-12-31(13-17-33)32-14-18-34(19-15-32)36-27-51-42(53-36)38-25-49(20-23-56(24-21-49)47(63)66-48(5,6)7)28-58(38)44(60)40(30(3)4)55-46(62)65-9/h12-19,26-27,29-30,37-40H,10-11,20-25,28H2,1-9H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38?,39-,40-/m0/s1
InChIKeyJUYSIOXWGJRDLK-SXWICGLRSA-N
MW908.11 g/mol
LogP7.85
Rot. Bonds11

About tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 58313123) has the molecular formula C49H65N9O8 and a molecular weight of 908.11 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID58313123
Molecular FormulaC49H65N9O8
Molecular Weight908.11 g/mol
Exact Mass907.50
IUPAC Nametert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C49H65N9O8/c1-29(2)39(54-45(61)64-8)43(59)57-22-10-11-37(57)41-50-26-35(52-41)33-16-12-31(13-17-33)32-14-18-34(19-15-32)36-27-51-42(53-36)38-25-49(20-23-56(24-21-49)47(63)66-48(5,6)7)28-58(38)44(60)40(30(3)4)55-46(62)65-9/h12-19,26-27,29-30,37-40H,10-11,20-25,28H2,1-9H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38?,39-,40-/m0/s1
InChIKeyJUYSIOXWGJRDLK-SXWICGLRSA-N
XLogP7.85
TPSA204.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.11
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 58313123) is tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is JUYSIOXWGJRDLK-SXWICGLRSA-N. The full InChI is InChI=1S/C49H65N9O8/c1-29(2)39(54-45(61)64-8)43(59)57-22-10-11-37(57)41-50-26-35(52-41)33-16-12-31(13-17-33)32-14-18-34(19-15-32)36-27-51-42(53-36)38-25-49(20-23-56(24-21-49)47(63)66-48(5,6)7)28-58(38)44(60)40(30(3)4)55-46(62)65-9/h12-19,26-27,29-30,37-40H,10-11,20-25,28H2,1-9H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38?,39-,40-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 908.11 g/mol, XLogP of 7.85, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58313123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).