N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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

About N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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

N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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 (PubChem CID 43850971) has the molecular formula C34H28N4O7S2 and a molecular weight of 668.75 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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.

Molecular Properties

Compound Name	N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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
PubChem CID	43850971
Molecular Formula	C34H28N4O7S2
Molecular Weight	668.75 g/mol
Exact Mass	668.14
IUPAC Name	N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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
SMILES	Cc1ccccc1NC(=O)COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
InChI	InChI=1S/C34H28N4O7S2/c1-16-6-2-4-8-22(16)35-24(39)15-45-23-9-5-3-7-19(23)25-26-20-14-21(29(26)46-31-30(25)47-34(42)36-31)28-27(20)32(40)37(33(28)41)17-10-12-18(13-11-17)38(43)44/h2-13,20-21,25-29H,14-15H2,1H3,(H,35,39)(H,36,42)/t20-,21-,25-,26?,27?,28?,29?/m1/s1
InChIKey	WHADAOQKKXYYGA-SKRGYXOGSA-N
XLogP	5.35
TPSA	151.71 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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?

The IUPAC name of N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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 43850971) is N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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.

What is the SMILES notation for N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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?

The canonical SMILES for N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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 is Cc1ccccc1NC(=O)COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21.

What is the InChIKey of N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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?

The InChIKey is WHADAOQKKXYYGA-SKRGYXOGSA-N. The full InChI is InChI=1S/C34H28N4O7S2/c1-16-6-2-4-8-22(16)35-24(39)15-45-23-9-5-3-7-19(23)25-26-20-14-21(29(26)46-31-30(25)47-34(42)36-31)28-27(20)32(40)37(33(28)41)17-10-12-18(13-11-17)38(43)44/h2-13,20-21,25-29H,14-15H2,1H3,(H,35,39)(H,36,42)/t20-,21-,25-,26?,27?,28?,29?/m1/s1.

What are the key properties of N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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?

N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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 has a molecular weight of 668.75 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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 is sourced from PubChem (CID 43850971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).