(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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

C31H46N8O6 — CID 50938805

About (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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 50938805) has the molecular formula C31H46N8O6 and a molecular weight of 626.76 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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: 50938805
• Molecular Formula: C31H46N8O6
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.35
• IUPAC Name: (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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](N)CNC(=O)CCNC(=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/C31H46N8O6/c32-10-1-3-22(34)17-37-28(42)9-12-36-30(44)25-16-21-14-19(6-8-27(21)41)18-5-7-26(40)20(13-18)15-23(35)29(43)38-24(4-2-11-33)31(45)39-25/h5-8,13-14,22-25,40-41H,1-4,9-12,15-17,32-35H2,(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t22-,23-,24-,25-/m0/s1
• InChIKey: WLJDJDSEVFWZDK-QORCZRPOSA-N
• XLogP: -1.41
• TPSA: 260.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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 50938805) is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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](N)CNC(=O)CCNC(=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 (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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 WLJDJDSEVFWZDK-QORCZRPOSA-N. The full InChI is InChI=1S/C31H46N8O6/c32-10-1-3-22(34)17-37-28(42)9-12-36-30(44)25-16-21-14-19(6-8-27(21)41)18-5-7-26(40)20(13-18)15-23(35)29(43)38-24(4-2-11-33)31(45)39-25/h5-8,13-14,22-25,40-41H,1-4,9-12,15-17,32-35H2,(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t22-,23-,24-,25-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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 626.76 g/mol, XLogP of -1.41, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-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 50938805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).