(2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

C75H120N10O35 — CID 161376071

About (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

(2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (PubChem CID 161376071) has the molecular formula C75H120N10O35 and a molecular weight of 1721.82 g/mol. Its IUPAC name is (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• PubChem CID: 161376071
• Molecular Formula: C75H120N10O35
• Molecular Weight: 1721.82 g/mol
• Exact Mass: 1720.79
• IUPAC Name: (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• SMILES: CN1C(=O)[C@H]([C@H](OC2OC(CN)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)N(C)C[C@H](O)C1C(=O)O.COC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](OC3OC(CN)C(O)C3O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(=O)N(C)[C@@H]2C(=O)O)C(OC)C1OC
• InChI: InChI=1S/C53H87N5O22.C22H33N5O13/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(75-34(60)22-28(3)23-35(61)78-52-47(73-9)46(72-8)43(71-7)29(4)74-52)24-36(62)76-32-26-56(5)38(48(67)57(6)37(32)50(68)69)44(80-51-42(66)39(63)31(25-54)77-51)45-40(64)41(65)49(79-45)58-21-20-33(59)55-53(58)70;1-25-6-7(28)10(20(35)36)26(2)18(34)11(25)16(40-21-15(33)12(30)8(5-23)38-21)17-13(31)14(32)19(39-17)27-4-3-9(29)24-22(27)37/h20-21,27-32,37-47,49,51-52,63-66H,10-19,22-26,54H2,1-9H3,(H,68,69)(H,55,59,70);3-4,7-8,10-17,19,21,28,30-33H,5-6,23H2,1-2H3,(H,35,36)(H,24,29,37)/t28?,29?,30?,31?,32-,37-,38-,39?,40?,41?,42?,43?,44-,45?,46?,47?,49?,51?,52?;7-,8?,10?,11-,12?,13?,14?,15?,16-,17?,19?,21?/m00/s1
• InChIKey: VRCGNMLXXCKCAZ-XNIJQZFNSA-N
• XLogP: -6.78
• TPSA: 636.73 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 37
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1721.82
LogP ≤ 5	-6.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The IUPAC name of (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (CID 161376071) is (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

What is the SMILES notation for (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The canonical SMILES for (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is CN1C(=O)[C@H]([C@H](OC2OC(CN)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)N(C)C[C@H](O)C1C(=O)O.COC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](OC3OC(CN)C(O)C3O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(=O)N(C)[C@@H]2C(=O)O)C(OC)C1OC.

What is the InChIKey of (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The InChIKey is VRCGNMLXXCKCAZ-XNIJQZFNSA-N. The full InChI is InChI=1S/C53H87N5O22.C22H33N5O13/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(75-34(60)22-28(3)23-35(61)78-52-47(73-9)46(72-8)43(71-7)29(4)74-52)24-36(62)76-32-26-56(5)38(48(67)57(6)37(32)50(68)69)44(80-51-42(66)39(63)31(25-54)77-51)45-40(64)41(65)49(79-45)58-21-20-33(59)55-53(58)70;1-25-6-7(28)10(20(35)36)26(2)18(34)11(25)16(40-21-15(33)12(30)8(5-23)38-21)17-13(31)14(32)19(39-17)27-4-3-9(29)24-22(27)37/h20-21,27-32,37-47,49,51-52,63-66H,10-19,22-26,54H2,1-9H3,(H,68,69)(H,55,59,70);3-4,7-8,10-17,19,21,28,30-33H,5-6,23H2,1-2H3,(H,35,36)(H,24,29,37)/t28?,29?,30?,31?,32-,37-,38-,39?,40?,41?,42?,43?,44-,45?,46?,47?,49?,51?,52?;7-,8?,10?,11-,12?,13?,14?,15?,16-,17?,19?,21?/m00/s1.

What are the key properties of (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

(2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 1721.82 g/mol, XLogP of -6.78, 37 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 161376071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).