dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate

C29H29N3O6 — CID 166588006

IUPACdimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2)C(=O)OC
InChIInChI=1S/C29H29N3O6/c1-37-26(33)14-13-25(29(36)38-2)32-28(35)19-10-8-17-7-9-18-15-20(31-24-6-4-3-5-23(24)30)11-12-21(18)27(34)22(17)16-19/h3-6,8,10-12,15-16,25,31H,7,9,13-14,30H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyAEEHNIODOCKKPJ-VWLOTQADSA-N
MW515.57 g/mol
LogP3.57
Rot. Bonds8

About dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate

dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate (PubChem CID 166588006) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate
PubChem CID166588006
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Namedimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2)C(=O)OC
InChIInChI=1S/C29H29N3O6/c1-37-26(33)14-13-25(29(36)38-2)32-28(35)19-10-8-17-7-9-18-15-20(31-24-6-4-3-5-23(24)30)11-12-21(18)27(34)22(17)16-19/h3-6,8,10-12,15-16,25,31H,7,9,13-14,30H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyAEEHNIODOCKKPJ-VWLOTQADSA-N
XLogP3.57
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate with MolForge

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Related Compounds

13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45279964
6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280587
dimethyl 2-(2-aminoanilino)pentanedioate
CID 10061442
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166588005
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate (CID 166588006) is dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate?
The InChIKey is AEEHNIODOCKKPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-37-26(33)14-13-25(29(36)38-2)32-28(35)19-10-8-17-7-9-18-15-20(31-24-6-4-3-5-23(24)30)11-12-21(18)27(34)22(17)16-19/h3-6,8,10-12,15-16,25,31H,7,9,13-14,30H2,1-2H3,(H,32,35)/t25-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate?
dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate has a molecular weight of 515.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate is sourced from PubChem (CID 166588006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).