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

C31H46N8O7 — CID 50940401

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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 50940401) has the molecular formula C31H46N8O7 and a molecular weight of 642.76 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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: 50940401
• Molecular Formula: C31H46N8O7
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.35
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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](NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1)C(=O)NCC(O)CN
• InChI: InChI=1S/C31H46N8O7/c32-9-1-3-23(29(44)36-16-21(40)15-34)38-31(46)25-14-20-12-18(6-8-27(20)42)17-5-7-26(41)19(11-17)13-22(35)28(43)37-24(4-2-10-33)30(45)39-25/h5-8,11-12,21-25,40-42H,1-4,9-10,13-16,32-35H2,(H,36,44)(H,37,43)(H,38,46)(H,39,45)/t21?,22-,23-,24-,25-/m0/s1
• InChIKey: BOAMWCURMPREOW-KXAKBKSTSA-N
• XLogP: -2.44
• TPSA: 281.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 50940401) is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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](NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1)C(=O)NCC(O)CN.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 BOAMWCURMPREOW-KXAKBKSTSA-N. The full InChI is InChI=1S/C31H46N8O7/c32-9-1-3-23(29(44)36-16-21(40)15-34)38-31(46)25-14-20-12-18(6-8-27(20)42)17-5-7-26(41)19(11-17)13-22(35)28(43)37-24(4-2-10-33)30(45)39-25/h5-8,11-12,21-25,40-42H,1-4,9-10,13-16,32-35H2,(H,36,44)(H,37,43)(H,38,46)(H,39,45)/t21?,22-,23-,24-,25-/m0/s1.

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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 642.76 g/mol, XLogP of -2.44, 12 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-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 50940401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).