3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

C72H86N12O15S2 — CID 122700815

About 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (PubChem CID 122700815) has the molecular formula C72H86N12O15S2 and a molecular weight of 1423.68 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
• PubChem CID: 122700815
• Molecular Formula: C72H86N12O15S2
• Molecular Weight: 1423.68 g/mol
• Exact Mass: 1422.58
• IUPAC Name: 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)[C@H](CS(=O)(=O)O)NC(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)[C@@H](C)C(N)=O)cc1)(C3)C2
• InChI: InChI=1S/C72H86N12O15S2/c1-43(2)60(78-57(85)17-9-8-12-28-82-58(86)26-27-59(82)87)64(90)84(45(4)62(73)88)49-22-18-46(19-23-49)34-98-68(94)77-54(35-101(95,96)97)63(89)80(7)30-31-99-72-39-69(5)36-70(6,40-72)38-71(37-69,41-72)42-83-44(3)51(33-74-83)50-24-25-52(75-61(50)65(91)92)48-21-20-47-14-13-29-81(55(47)32-48)67(93)79-66-76-53-15-10-11-16-56(53)100-66/h10-11,15-16,18-27,32-33,43,45,54,60H,8-9,12-14,17,28-31,34-42H2,1-7H3,(H2,73,88)(H,77,94)(H,78,85)(H,91,92)(H,76,79,93)(H,95,96,97)/t45-,54-,60-,69?,70?,71?,72?/m0/s1
• InChIKey: OUJAPFFJHLUMIE-IASRXQOTSA-N
• XLogP: 8.82
• TPSA: 365.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.68
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (CID 122700815) is 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)[C@H](CS(=O)(=O)O)NC(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)[C@@H](C)C(N)=O)cc1)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?

The InChIKey is OUJAPFFJHLUMIE-IASRXQOTSA-N. The full InChI is InChI=1S/C72H86N12O15S2/c1-43(2)60(78-57(85)17-9-8-12-28-82-58(86)26-27-59(82)87)64(90)84(45(4)62(73)88)49-22-18-46(19-23-49)34-98-68(94)77-54(35-101(95,96)97)63(89)80(7)30-31-99-72-39-69(5)36-70(6,40-72)38-71(37-69,41-72)42-83-44(3)51(33-74-83)50-24-25-52(75-61(50)65(91)92)48-21-20-47-14-13-29-81(55(47)32-48)67(93)79-66-76-53-15-10-11-16-56(53)100-66/h10-11,15-16,18-27,32-33,43,45,54,60H,8-9,12-14,17,28-31,34-42H2,1-7H3,(H2,73,88)(H,77,94)(H,78,85)(H,91,92)(H,76,79,93)(H,95,96,97)/t45-,54-,60-,69?,70?,71?,72?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 1423.68 g/mol, XLogP of 8.82, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122700815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).