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

About 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

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 (PubChem CID 19255352) has the molecular formula C34H29N3O7S2 and a molecular weight of 655.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	19255352
Molecular Formula	C34H29N3O7S2
Molecular Weight	655.75 g/mol
Exact Mass	655.14
IUPAC Name	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
SMILES	CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4ccc5ccccc5c4)c2)c2sc(=O)[nH]c2SC31
InChI	InChI=1S/C34H29N3O7S2/c1-15(33(41)42)37-31(39)26-21-13-22(27(26)32(37)40)28-25(21)24(29-30(45-28)36-34(43)46-29)18-7-4-8-20(12-18)44-14-23(38)35-19-10-9-16-5-2-3-6-17(16)11-19/h2-12,15,21-22,24-28H,13-14H2,1H3,(H,35,38)(H,36,43)(H,41,42)
InChIKey	LFKYMZVIJDBTGS-UHFFFAOYSA-N
XLogP	4.55
TPSA	145.87 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4ccc5ccccc5c4)c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 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?

The InChIKey is LFKYMZVIJDBTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O7S2/c1-15(33(41)42)37-31(39)26-21-13-22(27(26)32(37)40)28-25(21)24(29-30(45-28)36-34(43)46-29)18-7-4-8-20(12-18)44-14-23(38)35-19-10-9-16-5-2-3-6-17(16)11-19/h2-12,15,21-22,24-28H,13-14H2,1H3,(H,35,38)(H,36,43)(H,41,42).

What are the key properties of 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?

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 has a molecular weight of 655.75 g/mol, XLogP of 4.55, 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-(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 is sourced from PubChem (CID 19255352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).