5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C36H76N10O14 — CID 59098928

About 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol

5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 59098928) has the molecular formula C36H76N10O14 and a molecular weight of 873.06 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 59098928
• Molecular Formula: C36H76N10O14
• Molecular Weight: 873.06 g/mol
• Exact Mass: 872.55
• IUPAC Name: 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: CN(CCCCN(C)C[C@H](O)COC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N)C[C@H](O)COC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N
• InChI: InChI=1S/C36H76N10O14/c1-45(11-15(47)13-55-33-25(49)17(39)7-19(41)31(33)59-35-23(43)29(53)27(51)21(9-37)57-35)5-3-4-6-46(2)12-16(48)14-56-34-26(50)18(40)8-20(42)32(34)60-36-24(44)30(54)28(52)22(10-38)58-36/h15-36,47-54H,3-14,37-44H2,1-2H3/t15-,16-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?/m0/s1
• InChIKey: NVTAOQRIEMRLHK-OQJBGGSZSA-N
• XLogP: -9.80
• TPSA: 431.86 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.06
LogP ≤ 5	-9.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The IUPAC name of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 59098928) is 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

What is the SMILES notation for 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The canonical SMILES for 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN(CCCCN(C)C[C@H](O)COC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N)C[C@H](O)COC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N.

What is the InChIKey of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The InChIKey is NVTAOQRIEMRLHK-OQJBGGSZSA-N. The full InChI is InChI=1S/C36H76N10O14/c1-45(11-15(47)13-55-33-25(49)17(39)7-19(41)31(33)59-35-23(43)29(53)27(51)21(9-37)57-35)5-3-4-6-46(2)12-16(48)14-56-34-26(50)18(40)8-20(42)32(34)60-36-24(44)30(54)28(52)22(10-38)58-36/h15-36,47-54H,3-14,37-44H2,1-2H3/t15-,16-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?/m0/s1.

What are the key properties of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 873.06 g/mol, XLogP of -9.80, 21 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S)-3-[4-[[(2S)-3-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]butyl-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 59098928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).