5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H34N6O4S — CID 175140821

IUPAC5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@@H]3CC[C@@H](NC(=O)CN)C3)sc3c(N)ccc1c23
InChIInChI=1S/C32H34N6O4S/c1-16-13-20(42-19-5-3-2-4-6-19)9-10-21(16)32(36)22-11-12-23(34)28-25(22)26(27(35)30(32)40)29(43-28)31(41)38-18-8-7-17(14-18)37-24(39)15-33/h2-6,9-13,17-18,27H,7-8,14-15,33-36H2,1H3,(H,37,39)(H,38,41)/t17-,18-,27?,32?/m1/s1
InChIKeyMOERJURWLARVAF-WCJNRCGFSA-N
MW598.73 g/mol
LogP3.09
Rot. Bonds7

About 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175140821) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175140821
Molecular FormulaC32H34N6O4S
Molecular Weight598.73 g/mol
Exact Mass598.24
IUPAC Name5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@@H]3CC[C@@H](NC(=O)CN)C3)sc3c(N)ccc1c23
InChIInChI=1S/C32H34N6O4S/c1-16-13-20(42-19-5-3-2-4-6-19)9-10-21(16)32(36)22-11-12-23(34)28-25(22)26(27(35)30(32)40)29(43-28)31(41)38-18-8-7-17(14-18)37-24(39)15-33/h2-6,9-13,17-18,27H,7-8,14-15,33-36H2,1H3,(H,37,39)(H,38,41)/t17-,18-,27?,32?/m1/s1
InChIKeyMOERJURWLARVAF-WCJNRCGFSA-N
XLogP3.09
TPSA188.58 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175140821) is 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@@H]3CC[C@@H](NC(=O)CN)C3)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is MOERJURWLARVAF-WCJNRCGFSA-N. The full InChI is InChI=1S/C32H34N6O4S/c1-16-13-20(42-19-5-3-2-4-6-19)9-10-21(16)32(36)22-11-12-23(34)28-25(22)26(27(35)30(32)40)29(43-28)31(41)38-18-8-7-17(14-18)37-24(39)15-33/h2-6,9-13,17-18,27H,7-8,14-15,33-36H2,1H3,(H,37,39)(H,38,41)/t17-,18-,27?,32?/m1/s1.
What are the key properties of 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 3.09, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175140821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).