6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 157350353) has the molecular formula C70H86N12O18S and a molecular weight of 1415.59 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID	157350353
Molecular Formula	C70H86N12O18S
Molecular Weight	1415.59 g/mol
Exact Mass	1414.59
IUPAC Name	6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILES	Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]1O)(C3)C2
InChI	InChI=1S/C70H86N12O18S/c1-37(2)54(78-51(84)26-71-50(83)19-20-52(85)86)62(92)74-38(3)61(91)75-42-15-13-41(40(24-42)14-17-47-57(88)58(89)59(90)60(100-47)65(96)97)28-98-53(87)12-9-23-99-70-32-67(5)29-68(6,33-70)31-69(30-67,34-70)35-82-39(4)44(25-73-82)43-16-18-49(77-55(43)64(94)95)80-21-22-81-36-72-56(46(81)27-80)63(93)79-66-76-45-10-7-8-11-48(45)101-66/h7-8,10-11,13,15-16,18,24-25,36-38,47,54,57-60,88-90H,9,12,14,17,19-23,26-35H2,1-6H3,(H,71,83)(H,74,92)(H,75,91)(H,78,84)(H,85,86)(H,94,95)(H,96,97)(H,76,79,93)/t38-,47-,54-,57-,58?,59-,60-,67?,68?,69?,70?/m0/s1
InChIKey	CTTHLZIMNKVZGU-MYTYBTOMSA-N
XLogP	5.12
TPSA	427.51 Å²
H-Bond Donors	11
H-Bond Acceptors	23
Rotatable Bonds	29
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1415.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-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-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 157350353) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]1O)(C3)C2.

What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is CTTHLZIMNKVZGU-MYTYBTOMSA-N. The full InChI is InChI=1S/C70H86N12O18S/c1-37(2)54(78-51(84)26-71-50(83)19-20-52(85)86)62(92)74-38(3)61(91)75-42-15-13-41(40(24-42)14-17-47-57(88)58(89)59(90)60(100-47)65(96)97)28-98-53(87)12-9-23-99-70-32-67(5)29-68(6,33-70)31-69(30-67,34-70)35-82-39(4)44(25-73-82)43-16-18-49(77-55(43)64(94)95)80-21-22-81-36-72-56(46(81)27-80)63(93)79-66-76-45-10-7-8-11-48(45)101-66/h7-8,10-11,13,15-16,18,24-25,36-38,47,54,57-60,88-90H,9,12,14,17,19-23,26-35H2,1-6H3,(H,71,83)(H,74,92)(H,75,91)(H,78,84)(H,85,86)(H,94,95)(H,96,97)(H,76,79,93)/t38-,47-,54-,57-,58?,59-,60-,67?,68?,69?,70?/m0/s1.

What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

Where does this data come from?

All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157350353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).