[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate

C50H66N4O16 — CID 58313175

IUPAC[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)OCC(=O)c1ccc(-c3ccc(C(=O)COC(=O)[C@@H]4CC5(CN4C(=O)[C@@H](NC(=O)OC)C(C)C)O[C@@H](C)C[C@H](C)O5)cc3)cc1)O[C@@H](C)C[C@H](C)O2)C(C)C
InChIInChI=1S/C50H66N4O16/c1-27(2)41(51-47(61)63-9)43(57)53-25-49(67-29(5)19-30(6)68-49)21-37(53)45(59)65-23-39(55)35-15-11-33(12-16-35)34-13-17-36(18-14-34)40(56)24-66-46(60)38-22-50(69-31(7)20-32(8)70-50)26-54(38)44(58)42(28(3)4)52-48(62)64-10/h11-18,27-32,37-38,41-42H,19-26H2,1-10H3,(H,51,61)(H,52,62)/t29-,30-,31-,32-,37-,38?,41-,42-/m0/s1
InChIKeyKZXNVLZGGYXHRC-UZADLDBRSA-N
MW979.09 g/mol
LogP4.59
Rot. Bonds15

About [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate

[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 58313175) has the molecular formula C50H66N4O16 and a molecular weight of 979.09 g/mol. Its IUPAC name is [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID58313175
Molecular FormulaC50H66N4O16
Molecular Weight979.09 g/mol
Exact Mass978.45
IUPAC Name[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)OCC(=O)c1ccc(-c3ccc(C(=O)COC(=O)[C@@H]4CC5(CN4C(=O)[C@@H](NC(=O)OC)C(C)C)O[C@@H](C)C[C@H](C)O5)cc3)cc1)O[C@@H](C)C[C@H](C)O2)C(C)C
InChIInChI=1S/C50H66N4O16/c1-27(2)41(51-47(61)63-9)43(57)53-25-49(67-29(5)19-30(6)68-49)21-37(53)45(59)65-23-39(55)35-15-11-33(12-16-35)34-13-17-36(18-14-34)40(56)24-66-46(60)38-22-50(69-31(7)20-32(8)70-50)26-54(38)44(58)42(28(3)4)52-48(62)64-10/h11-18,27-32,37-38,41-42H,19-26H2,1-10H3,(H,51,61)(H,52,62)/t29-,30-,31-,32-,37-,38?,41-,42-/m0/s1
InChIKeyKZXNVLZGGYXHRC-UZADLDBRSA-N
XLogP4.59
TPSA240.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.09
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate with MolForge

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Related Compounds

(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
1-(7-bromo-9,9-difluorofluoren-2-yl)-2-chloroethanone;[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate;chloromethane;(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158990022
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
[2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90137447
[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate
CID 163466567
[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 90137453
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
CID 88930147
CID 88930147
(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid
CID 67034037
methyl N-[(2S)-1-[6-[5-[4-[4-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66828931
methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91337709
methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610356

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate (CID 58313175) is [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)OCC(=O)c1ccc(-c3ccc(C(=O)COC(=O)[C@@H]4CC5(CN4C(=O)[C@@H](NC(=O)OC)C(C)C)O[C@@H](C)C[C@H](C)O5)cc3)cc1)O[C@@H](C)C[C@H](C)O2)C(C)C.
What is the InChIKey of [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is KZXNVLZGGYXHRC-UZADLDBRSA-N. The full InChI is InChI=1S/C50H66N4O16/c1-27(2)41(51-47(61)63-9)43(57)53-25-49(67-29(5)19-30(6)68-49)21-37(53)45(59)65-23-39(55)35-15-11-33(12-16-35)34-13-17-36(18-14-34)40(56)24-66-46(60)38-22-50(69-31(7)20-32(8)70-50)26-54(38)44(58)42(28(3)4)52-48(62)64-10/h11-18,27-32,37-38,41-42H,19-26H2,1-10H3,(H,51,61)(H,52,62)/t29-,30-,31-,32-,37-,38?,41-,42-/m0/s1.
What are the key properties of [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 979.09 g/mol, XLogP of 4.59, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 58313175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).