2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

C31H29N3O7S2 — CID 19255349

IUPAC2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
SMILESCc1ccccc1NC(=O)COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)O)C(=O)C45)C23)c1
InChIInChI=1S/C31H29N3O7S2/c1-13-6-3-4-9-19(13)32-20(35)12-41-16-8-5-7-15(10-16)21-22-17-11-18(25(22)42-27-26(21)43-31(40)33-27)24-23(17)28(36)34(29(24)37)14(2)30(38)39/h3-10,14,17-18,21-25H,11-12H2,1-2H3,(H,32,35)(H,33,40)(H,38,39)
InChIKeyMFCBQEBAMZMVSN-UHFFFAOYSA-N
MW619.72 g/mol
LogP3.71
Rot. Bonds7

About 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (PubChem CID 19255349) has the molecular formula C31H29N3O7S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid.

Molecular Properties

Compound Name2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
PubChem CID19255349
Molecular FormulaC31H29N3O7S2
Molecular Weight619.72 g/mol
Exact Mass619.14
IUPAC Name2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
SMILESCc1ccccc1NC(=O)COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)O)C(=O)C45)C23)c1
InChIInChI=1S/C31H29N3O7S2/c1-13-6-3-4-9-19(13)32-20(35)12-41-16-8-5-7-15(10-16)21-22-17-11-18(25(22)42-27-26(21)43-31(40)33-27)24-23(17)28(36)34(29(24)37)14(2)30(38)39/h3-10,14,17-18,21-25H,11-12H2,1-2H3,(H,32,35)(H,33,40)(H,38,39)
InChIKeyMFCBQEBAMZMVSN-UHFFFAOYSA-N
XLogP3.71
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid with MolForge

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Related Compounds

N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43851295
2-[(9S)-9-[3-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 19255352
3-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 19255475
N-(2-methylphenyl)-2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78578727
3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255850
2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 78581708
2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 78578728
4-[(9S)-9-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255583
2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 19255259
2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 78580548
2-[4-[(1R,9S,11S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 43850521
3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255846

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
The IUPAC name of 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (CID 19255349) is 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid.
What is the SMILES notation for 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
The canonical SMILES for 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is Cc1ccccc1NC(=O)COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)O)C(=O)C45)C23)c1.
What is the InChIKey of 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
The InChIKey is MFCBQEBAMZMVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S2/c1-13-6-3-4-9-19(13)32-20(35)12-41-16-8-5-7-15(10-16)21-22-17-11-18(25(22)42-27-26(21)43-31(40)33-27)24-23(17)28(36)34(29(24)37)14(2)30(38)39/h3-10,14,17-18,21-25H,11-12H2,1-2H3,(H,32,35)(H,33,40)(H,38,39).
What are the key properties of 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid has a molecular weight of 619.72 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is sourced from PubChem (CID 19255349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).