N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide

C36H63N9O8 — CID 171345904

About N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide

N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide (PubChem CID 171345904) has the molecular formula C36H63N9O8 and a molecular weight of 749.95 g/mol. Its IUPAC name is N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide
• PubChem CID: 171345904
• Molecular Formula: C36H63N9O8
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.48
• IUPAC Name: N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)NC[C@@H]1C[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/C36H63N9O8/c1-2-3-4-5-6-7-8-9-10-11-12-15-26(46)41-23-24-22-25-28(33(50)43(24)19-14-18-40-35(38)39)31(53-45(25)20-13-17-37)32-29(48)30(49)34(52-32)44-21-16-27(47)42-36(44)51/h16,21,24-25,28-32,34,48-49H,2-15,17-20,22-23,37H2,1H3,(H,41,46)(H4,38,39,40)(H,42,47,51)/t24-,25-,28+,29-,30+,31+,32-,34+/m0/s1
• InChIKey: BDAIUWGHCZQWDH-NLKCCNHKSA-N
• XLogP: 0.19
• TPSA: 256.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	0.19
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,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide?

The IUPAC name of N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide (CID 171345904) is N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide.

What is the SMILES notation for N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide?

The canonical SMILES for N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC[C@@H]1C[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,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide?

The InChIKey is BDAIUWGHCZQWDH-NLKCCNHKSA-N. The full InChI is InChI=1S/C36H63N9O8/c1-2-3-4-5-6-7-8-9-10-11-12-15-26(46)41-23-24-22-25-28(33(50)43(24)19-14-18-40-35(38)39)31(53-45(25)20-13-17-37)32-29(48)30(49)34(52-32)44-21-16-27(47)42-36(44)51/h16,21,24-25,28-32,34,48-49H,2-15,17-20,22-23,37H2,1H3,(H,41,46)(H4,38,39,40)(H,42,47,51)/t24-,25-,28+,29-,30+,31+,32-,34+/m0/s1.

What are the key properties of N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide?

N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide has a molecular weight of 749.95 g/mol, XLogP of 0.19, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,3aR,6S,7aS)-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-3a,6,7,7a-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]methyl]tetradecanamide is sourced from PubChem (CID 171345904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).