(8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

C26H33N7O7 — CID 15970909

About (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide

(8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (PubChem CID 15970909) has the molecular formula C26H33N7O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
• PubChem CID: 15970909
• Molecular Formula: C26H33N7O7
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.24
• IUPAC Name: (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cccc1c2)C(N)=O
• InChI: InChI=1S/C26H33N7O7/c1-14(23(29)34)30-26(37)22-16-5-4-6-17(13-16)40-21-9-8-15(12-20(21)33(38)39)11-18(28)24(35)31-19(25(36)32-22)7-2-3-10-27/h4-6,8-9,12-14,18-19,22H,2-3,7,10-11,27-28H2,1H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,36)/t14-,18-,19+,22+/m0/s1
• InChIKey: JAZCPDGQNMZYRD-DXCYYJPDSA-N
• XLogP: 0.03
• TPSA: 234.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The IUPAC name of (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide (CID 15970909) is (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide.

What is the SMILES notation for (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The canonical SMILES for (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is C[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cccc1c2)C(N)=O.

What is the InChIKey of (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

The InChIKey is JAZCPDGQNMZYRD-DXCYYJPDSA-N. The full InChI is InChI=1S/C26H33N7O7/c1-14(23(29)34)30-26(37)22-16-5-4-6-17(13-16)40-21-9-8-15(12-20(21)33(38)39)11-18(28)24(35)31-19(25(36)32-22)7-2-3-10-27/h4-6,8-9,12-14,18-19,22H,2-3,7,10-11,27-28H2,1H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,36)/t14-,18-,19+,22+/m0/s1.

What are the key properties of (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide?

(8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 0.03, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11R,14S)-14-amino-11-(4-aminobutyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide is sourced from PubChem (CID 15970909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).