(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C33H48F6N6O15 — CID 71653511

About (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 71653511) has the molecular formula C33H48F6N6O15 and a molecular weight of 882.76 g/mol. Its IUPAC name is (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 71653511
• Molecular Formula: C33H48F6N6O15
• Molecular Weight: 882.76 g/mol
• Exact Mass: 882.31
• IUPAC Name: (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H46N6O11.2C2HF3O2/c1-4-5-6-7-8-11-31-25(41)15-9-12-33(2)18(26(42)34(15)3)23(46-28-22(40)19(37)16(14-30)44-28)24-20(38)21(39)27(45-24)35-13-10-17(36)32-29(35)43;2*3-2(4,5)1(6)7/h9-10,13,16,18-24,27-28,37-40H,4-8,11-12,14,30H2,1-3H3,(H,31,41)(H,32,36,43);2*(H,6,7)/t16-,18+,19-,20+,21-,22-,23+,24+,27-,28+;;/m1../s1
• InChIKey: XHPNFIDQYSXASB-WKOIMZGMSA-N
• XLogP: -2.04
• TPSA: 316.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.76
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 71653511) is (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XHPNFIDQYSXASB-WKOIMZGMSA-N. The full InChI is InChI=1S/C29H46N6O11.2C2HF3O2/c1-4-5-6-7-8-11-31-25(41)15-9-12-33(2)18(26(42)34(15)3)23(46-28-22(40)19(37)16(14-30)44-28)24-20(38)21(39)27(45-24)35-13-10-17(36)32-29(35)43;2*3-2(4,5)1(6)7/h9-10,13,16,18-24,27-28,37-40H,4-8,11-12,14,30H2,1-3H3,(H,31,41)(H,32,36,43);2*(H,6,7)/t16-,18+,19-,20+,21-,22-,23+,24+,27-,28+;;/m1../s1.

What are the key properties of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 882.76 g/mol, XLogP of -2.04, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71653511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).