(1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide

C30H35FN4O8 — CID 58493273

About (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide

(1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide (PubChem CID 58493273) has the molecular formula C30H35FN4O8 and a molecular weight of 598.63 g/mol. Its IUPAC name is (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide.

Molecular Properties

• Compound Name: (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
• PubChem CID: 58493273
• Molecular Formula: C30H35FN4O8
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.24
• IUPAC Name: (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)CN(C(=O)CNC1CCCC1)C5
• InChI: InChI=1S/C30H35FN4O8/c1-34(2)23-17-8-12-7-14-20(25(38)19(12)27(40)30(17,43)28(41)21(26(23)39)29(32)42)24(37)16-11-35(10-15(16)22(14)31)18(36)9-33-13-5-3-4-6-13/h12-13,17,23,33,37-38,41,43H,3-11H2,1-2H3,(H2,32,42)/t12-,17-,23-,30-/m0/s1
• InChIKey: JSQRSYXFMNULTM-QZMYTZDCSA-N
• XLogP: 0.48
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?

The IUPAC name of (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide (CID 58493273) is (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide.

What is the SMILES notation for (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?

The canonical SMILES for (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)CN(C(=O)CNC1CCCC1)C5.

What is the InChIKey of (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?

The InChIKey is JSQRSYXFMNULTM-QZMYTZDCSA-N. The full InChI is InChI=1S/C30H35FN4O8/c1-34(2)23-17-8-12-7-14-20(25(38)19(12)27(40)30(17,43)28(41)21(26(23)39)29(32)42)24(37)16-11-35(10-15(16)22(14)31)18(36)9-33-13-5-3-4-6-13/h12-13,17,23,33,37-38,41,43H,3-11H2,1-2H3,(H2,32,42)/t12-,17-,23-,30-/m0/s1.

What are the key properties of (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?

(1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 0.48, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide is sourced from PubChem (CID 58493273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).