(Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide

C56H106N22O16 — CID 132515875

About (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide

(Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide (PubChem CID 132515875) has the molecular formula C56H106N22O16 and a molecular weight of 1343.60 g/mol. Its IUPAC name is (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
• PubChem CID: 132515875
• Molecular Formula: C56H106N22O16
• Molecular Weight: 1343.60 g/mol
• Exact Mass: 1342.82
• IUPAC Name: (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCOCCOCCOCc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N=C(N)N)C[C@H](N=C(N)N)[C@H]3O[C@H]3O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]3N=C(N)N)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](CN=C(N)N)[C@H](O)[C@@H](O)[C@@H]2N=C(N)N)nn1
• InChI: InChI=1S/C56H106N22O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(79)69-18-19-86-20-21-87-22-23-88-29-30-27-78(77-76-30)28-35-46(93-49-38(75-56(67)68)43(84)41(82)34(90-49)26-71-52(59)60)44(85)50(91-35)94-47-39(80)31(72-53(61)62)24-32(73-54(63)64)45(47)92-48-37(74-55(65)66)42(83)40(81)33(89-48)25-70-51(57)58/h9-10,27,31-35,37-50,80-85H,2-8,11-26,28-29H2,1H3,(H,69,79)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)(H4,67,68,75)/b10-9-/t31-,32+,33-,34+,35-,37-,38+,39+,40-,41+,42-,43+,44-,45-,46-,47-,48-,49+,50+/m1/s1
• InChIKey: KVVWVBKJRQTXIR-NDCGCNKUSA-N
• XLogP: -7.00
• TPSA: 650.66 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.60
LogP ≤ 5	-7.00
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide?

The IUPAC name of (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide (CID 132515875) is (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCOCCOCCOCc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N=C(N)N)C[C@H](N=C(N)N)[C@H]3O[C@H]3O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]3N=C(N)N)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](CN=C(N)N)[C@H](O)[C@@H](O)[C@@H]2N=C(N)N)nn1.

What is the InChIKey of (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide?

The InChIKey is KVVWVBKJRQTXIR-NDCGCNKUSA-N. The full InChI is InChI=1S/C56H106N22O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(79)69-18-19-86-20-21-87-22-23-88-29-30-27-78(77-76-30)28-35-46(93-49-38(75-56(67)68)43(84)41(82)34(90-49)26-71-52(59)60)44(85)50(91-35)94-47-39(80)31(72-53(61)62)24-32(73-54(63)64)45(47)92-48-37(74-55(65)66)42(83)40(81)33(89-48)25-70-51(57)58/h9-10,27,31-35,37-50,80-85H,2-8,11-26,28-29H2,1H3,(H,69,79)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)(H4,67,68,75)/b10-9-/t31-,32+,33-,34+,35-,37-,38+,39+,40-,41+,42-,43+,44-,45-,46-,47-,48-,49+,50+/m1/s1.

What are the key properties of (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide?

(Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide has a molecular weight of 1343.60 g/mol, XLogP of -7.00, 42 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide is sourced from PubChem (CID 132515875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).