3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid

C61H69N9O15S — CID 121376134

About 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid (PubChem CID 121376134) has the molecular formula C61H69N9O15S and a molecular weight of 1200.34 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid
• PubChem CID: 121376134
• Molecular Formula: C61H69N9O15S
• Molecular Weight: 1200.34 g/mol
• Exact Mass: 1199.46
• IUPAC Name: 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OC/C=C/c1ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCN)c1)(C3)C2
• InChI: InChI=1S/C61H69N9O15S/c1-34-38(37-13-14-39(65-47(37)52(75)76)36-12-16-44-42(25-36)69(20-22-81-44)56(79)67-55-66-40-9-5-6-10-45(40)86-55)26-63-70(34)33-60-28-58(2)27-59(3,29-60)31-61(30-58,32-60)83-23-19-68(4)57(80)82-21-7-8-35-11-15-43(41(24-35)64-46(71)17-18-62)84-54-50(74)48(72)49(73)51(85-54)53(77)78/h5-16,24-26,48-51,54,72-74H,17-23,27-33,62H2,1-4H3,(H,64,71)(H,75,76)(H,77,78)(H,66,67,79)/b8-7+/t48-,49-,50+,51-,54+,58?,59?,60?,61?/m0/s1
• InChIKey: LBKGJOKURPTVOZ-RCZYESHCSA-N
• XLogP: 7.14
• TPSA: 332.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1200.34
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid (CID 121376134) is 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OC/C=C/c1ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCN)c1)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid?

The InChIKey is LBKGJOKURPTVOZ-RCZYESHCSA-N. The full InChI is InChI=1S/C61H69N9O15S/c1-34-38(37-13-14-39(65-47(37)52(75)76)36-12-16-44-42(25-36)69(20-22-81-44)56(79)67-55-66-40-9-5-6-10-45(40)86-55)26-63-70(34)33-60-28-58(2)27-59(3,29-60)31-61(30-58,32-60)83-23-19-68(4)57(80)82-21-7-8-35-11-15-43(41(24-35)64-46(71)17-18-62)84-54-50(74)48(72)49(73)51(85-54)53(77)78/h5-16,24-26,48-51,54,72-74H,17-23,27-33,62H2,1-4H3,(H,64,71)(H,75,76)(H,77,78)(H,66,67,79)/b8-7+/t48-,49-,50+,51-,54+,58?,59?,60?,61?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 1200.34 g/mol, XLogP of 7.14, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[(E)-3-[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoxy]carbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).