6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C73H87N11O13S — CID 157114190

IUPAC6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2
InChIInChI=1S/C73H87N11O13S/c1-45(2)52(35-50(85)13-8-7-11-28-83-61(87)25-26-62(83)88)64(89)78-55(15-12-27-75-66(74)92)58(86)33-47-17-19-48(20-18-47)37-96-69(94)81(6)29-32-97-73-41-70(4)38-71(5,42-73)40-72(39-70,43-73)44-84-46(3)53(36-76-84)51-22-23-54(77-63(51)65(90)91)49-21-24-59-57(34-49)82(30-31-95-59)68(93)80-67-79-56-14-9-10-16-60(56)98-67/h9-10,14,16-26,34,36,45,52,55H,7-8,11-13,15,27-33,35,37-44H2,1-6H3,(H,78,89)(H,90,91)(H3,74,75,92)(H,79,80,93)/t52-,55-,70?,71?,72?,73?/m0/s1
InChIKeyAHEUYBUXGJYFGV-NAHAGPBHSA-N
MW1358.63 g/mol
LogP10.83
Rot. Bonds30

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 157114190) has the molecular formula C73H87N11O13S and a molecular weight of 1358.63 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID157114190
Molecular FormulaC73H87N11O13S
Molecular Weight1358.63 g/mol
Exact Mass1357.62
IUPAC Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCO4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2
InChIInChI=1S/C73H87N11O13S/c1-45(2)52(35-50(85)13-8-7-11-28-83-61(87)25-26-62(83)88)64(89)78-55(15-12-27-75-66(74)92)58(86)33-47-17-19-48(20-18-47)37-96-69(94)81(6)29-32-97-73-41-70(4)38-71(5,42-73)40-72(39-70,43-73)44-84-46(3)53(36-76-84)51-22-23-54(77-63(51)65(90)91)49-21-24-59-57(34-49)82(30-31-95-59)68(93)80-67-79-56-14-9-10-16-60(56)98-67/h9-10,14,16-26,34,36,45,52,55H,7-8,11-13,15,27-33,35,37-44H2,1-6H3,(H,78,89)(H,90,91)(H3,74,75,92)(H,79,80,93)/t52-,55-,70?,71?,72?,73?/m0/s1
InChIKeyAHEUYBUXGJYFGV-NAHAGPBHSA-N
XLogP10.83
TPSA316.98 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.63
LogP ≤ 510.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 157114190) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-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)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2.
What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is AHEUYBUXGJYFGV-NAHAGPBHSA-N. The full InChI is InChI=1S/C73H87N11O13S/c1-45(2)52(35-50(85)13-8-7-11-28-83-61(87)25-26-62(83)88)64(89)78-55(15-12-27-75-66(74)92)58(86)33-47-17-19-48(20-18-47)37-96-69(94)81(6)29-32-97-73-41-70(4)38-71(5,42-73)40-72(39-70,43-73)44-84-46(3)53(36-76-84)51-22-23-54(77-63(51)65(90)91)49-21-24-59-57(34-49)82(30-31-95-59)68(93)80-67-79-56-14-9-10-16-60(56)98-67/h9-10,14,16-26,34,36,45,52,55H,7-8,11-13,15,27-33,35,37-44H2,1-6H3,(H,78,89)(H,90,91)(H3,74,75,92)(H,79,80,93)/t52-,55-,70?,71?,72?,73?/m0/s1.
What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1358.63 g/mol, XLogP of 10.83, 30 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-[1-[[3-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157114190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).