(8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C28H40N6O6 — CID 15975525

About (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 15975525) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• PubChem CID: 15975525
• Molecular Formula: C28H40N6O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: NCCC[C@@H](CO)NC(=O)[C@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@H](CCCN)C(=O)N1
• InChI: InChI=1S/C28H40N6O6/c29-9-1-3-20(15-35)32-28(40)23-14-19-12-17(6-8-25(19)37)16-5-7-24(36)18(11-16)13-21(31)26(38)33-22(4-2-10-30)27(39)34-23/h5-8,11-12,20-23,35-37H,1-4,9-10,13-15,29-31H2,(H,32,40)(H,33,38)(H,34,39)/t20-,21-,22+,23+/m0/s1
• InChIKey: LPOLOXQEPICETF-MYDTUXCISA-N
• XLogP: -0.88
• TPSA: 226.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The IUPAC name of (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 15975525) is (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

What is the SMILES notation for (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The canonical SMILES for (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is NCCC[C@@H](CO)NC(=O)[C@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@H](CCCN)C(=O)N1.

What is the InChIKey of (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The InChIKey is LPOLOXQEPICETF-MYDTUXCISA-N. The full InChI is InChI=1S/C28H40N6O6/c29-9-1-3-20(15-35)32-28(40)23-14-19-12-17(6-8-25(19)37)16-5-7-24(36)18(11-16)13-21(31)26(38)33-22(4-2-10-30)27(39)34-23/h5-8,11-12,20-23,35-37H,1-4,9-10,13-15,29-31H2,(H,32,40)(H,33,38)(H,34,39)/t20-,21-,22+,23+/m0/s1.

What are the key properties of (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

(8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 556.66 g/mol, XLogP of -0.88, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 15975525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).