(2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

C27H39N5O14 — CID 71653361

About (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

(2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (PubChem CID 71653361) has the molecular formula C27H39N5O14 and a molecular weight of 657.63 g/mol. Its IUPAC name is (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
• PubChem CID: 71653361
• Molecular Formula: C27H39N5O14
• Molecular Weight: 657.63 g/mol
• Exact Mass: 657.25
• IUPAC Name: (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
• SMILES: CN1C(=O)[C@H]([C@H](O[C@@H]2O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(C)CC=C1C(=O)O
• InChI: InChI=1S/C27H39N5O14/c1-27(2,3)46-26(42)28-10-12-15(34)18(37)24(43-12)45-19(14-21(38)31(5)11(23(39)40)6-8-30(14)4)20-16(35)17(36)22(44-20)32-9-7-13(33)29-25(32)41/h6-7,9,12,14-20,22,24,34-37H,8,10H2,1-5H3,(H,28,42)(H,39,40)(H,29,33,41)/t12-,14+,15-,16+,17-,18-,19+,20+,22-,24+/m1/s1
• InChIKey: FXLOSLMJPYWLFO-JAJJMRIJSA-N
• XLogP: -3.75
• TPSA: 262.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.63
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

The IUPAC name of (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (CID 71653361) is (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid.

What is the SMILES notation for (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

The canonical SMILES for (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid is CN1C(=O)[C@H]([C@H](O[C@@H]2O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(C)CC=C1C(=O)O.

What is the InChIKey of (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

The InChIKey is FXLOSLMJPYWLFO-JAJJMRIJSA-N. The full InChI is InChI=1S/C27H39N5O14/c1-27(2,3)46-26(42)28-10-12-15(34)18(37)24(43-12)45-19(14-21(38)31(5)11(23(39)40)6-8-30(14)4)20-16(35)17(36)22(44-20)32-9-7-13(33)29-25(32)41/h6-7,9,12,14-20,22,24,34-37H,8,10H2,1-5H3,(H,28,42)(H,39,40)(H,29,33,41)/t12-,14+,15-,16+,17-,18-,19+,20+,22-,24+/m1/s1.

What are the key properties of (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

(2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid has a molecular weight of 657.63 g/mol, XLogP of -3.75, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid is sourced from PubChem (CID 71653361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).