N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide

C39H69N9O8 — CID 155513183

About N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide

N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide (PubChem CID 155513183) has the molecular formula C39H69N9O8 and a molecular weight of 792.04 g/mol. Its IUPAC name is N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide
• PubChem CID: 155513183
• Molecular Formula: C39H69N9O8
• Molecular Weight: 792.04 g/mol
• Exact Mass: 791.53
• IUPAC Name: N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC[C@@H]1CC[C@H]2[C@@H](C(=O)N1CCCN=C(N)N)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN
• InChI: InChI=1S/C39H69N9O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(49)44-26-27-18-19-28-31(36(53)46(27)23-16-22-43-38(41)42)34(56-48(28)24-15-21-40)35-32(51)33(52)37(55-35)47-25-20-30(50)45-39(47)54/h20,25,27-28,31-35,37,51-52H,2-19,21-24,26,40H2,1H3,(H,44,49)(H4,41,42,43)(H,45,50,54)/t27-,28-,31+,32-,33+,34+,35-,37+/m0/s1
• InChIKey: DWBUAGJHYFCQGX-RJPRYTIYSA-N
• XLogP: 1.36
• TPSA: 256.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.04
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide?

The IUPAC name of N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide (CID 155513183) is N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide.

What is the SMILES notation for N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide?

The canonical SMILES for N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC[C@@H]1CC[C@H]2[C@@H](C(=O)N1CCCN=C(N)N)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN.

What is the InChIKey of N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide?

The InChIKey is DWBUAGJHYFCQGX-RJPRYTIYSA-N. The full InChI is InChI=1S/C39H69N9O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(49)44-26-27-18-19-28-31(36(53)46(27)23-16-22-43-38(41)42)34(56-48(28)24-15-21-40)35-32(51)33(52)37(55-35)47-25-20-30(50)45-39(47)54/h20,25,27-28,31-35,37,51-52H,2-19,21-24,26,40H2,1H3,(H,44,49)(H4,41,42,43)(H,45,50,54)/t27-,28-,31+,32-,33+,34+,35-,37+/m0/s1.

What are the key properties of N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide?

N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide has a molecular weight of 792.04 g/mol, XLogP of 1.36, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,3aR,6S,8aS)-1-(3-aminopropyl)-5-[3-(diaminomethylideneamino)propyl]-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-4-oxo-3,3a,6,7,8,8a-hexahydro-[1,2]oxazolo[4,3-c]azepin-6-yl]methyl]hexadecanamide is sourced from PubChem (CID 155513183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).