(2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid

C27H31N3O5S2 — CID 124834401

About (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid

(2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid (PubChem CID 124834401) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid
• PubChem CID: 124834401
• Molecular Formula: C27H31N3O5S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.17
• IUPAC Name: (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)c2sc(=O)[nH]c2S[C@@H]31
• InChI: InChI=1S/C27H31N3O5S2/c1-11(2)9-16(26(33)34)30-24(31)19-14-10-15(20(19)25(30)32)21-18(14)17(22-23(36-21)28-27(35)37-22)12-5-7-13(8-6-12)29(3)4/h5-8,11,14-21H,9-10H2,1-4H3,(H,28,35)(H,33,34)/t14-,15-,16-,17-,18+,19+,20-,21+/m1/s1
• InChIKey: LDAMWTAAPYPHJT-PCDHIXHISA-N
• XLogP: 3.47
• TPSA: 110.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid (CID 124834401) is (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)c2sc(=O)[nH]c2S[C@@H]31.

What is the InChIKey of (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid?

The InChIKey is LDAMWTAAPYPHJT-PCDHIXHISA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-11(2)9-16(26(33)34)30-24(31)19-14-10-15(20(19)25(30)32)21-18(14)17(22-23(36-21)28-27(35)37-22)12-5-7-13(8-6-12)29(3)4/h5-8,11,14-21H,9-10H2,1-4H3,(H,28,35)(H,33,34)/t14-,15-,16-,17-,18+,19+,20-,21+/m1/s1.

What are the key properties of (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid?

(2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid has a molecular weight of 541.70 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,2S,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)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]-4-methylpentanoic acid is sourced from PubChem (CID 124834401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).