(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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

C31H46N8O8 — CID 59688128

About (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 59688128) has the molecular formula C31H46N8O8 and a molecular weight of 658.76 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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: 59688128
• Molecular Formula: C31H46N8O8
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.34
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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](NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1)C(=O)N[C@@H](CN)CO
• InChI: InChI=1S/C31H46N8O8/c32-7-1-2-23(29(45)36-20(13-33)15-40)37-30(46)24-11-19-9-17(4-6-27(19)43)16-3-5-26(42)18(8-16)10-22(35)28(44)38-25(31(47)39-24)12-21(41)14-34/h3-6,8-9,20-25,40-43H,1-2,7,10-15,32-35H2,(H,36,45)(H,37,46)(H,38,44)(H,39,47)/t20-,21+,22-,23-,24-,25-/m0/s1
• InChIKey: XVDDILONDVGPMP-INZDBNIQSA-N
• XLogP: -3.47
• TPSA: 301.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 59688128) is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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](NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1)C(=O)N[C@@H](CN)CO.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 XVDDILONDVGPMP-INZDBNIQSA-N. The full InChI is InChI=1S/C31H46N8O8/c32-7-1-2-23(29(45)36-20(13-33)15-40)37-30(46)24-11-19-9-17(4-6-27(19)43)16-3-5-26(42)18(8-16)10-22(35)28(44)38-25(31(47)39-24)12-21(41)14-34/h3-6,8-9,20-25,40-43H,1-2,7,10-15,32-35H2,(H,36,45)(H,37,46)(H,38,44)(H,39,47)/t20-,21+,22-,23-,24-,25-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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?

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 658.76 g/mol, XLogP of -3.47, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 59688128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).