3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C78H100N12O19S2 — CID 174243159

About 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 174243159) has the molecular formula C78H100N12O19S2 and a molecular weight of 1573.86 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 174243159
• Molecular Formula: C78H100N12O19S2
• Molecular Weight: 1573.86 g/mol
• Exact Mass: 1572.67
• IUPAC Name: 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1C[C@@H](COCCS(=O)(=O)O)N(CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N(C)CCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)c(CC[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)C1=O
• InChI: InChI=1S/C78H100N12O19S2/c1-43(2)63(85-62(92)33-89-52(35-106-27-28-111(103,104)105)30-58(71(89)99)81-47(6)91)70(98)80-44(3)68(96)82-51-19-17-50(49(29-51)18-21-59-66(94)67(95)65(93)46(5)109-59)34-107-74(102)87(9)25-26-108-78-39-75(7)36-76(8,40-78)38-77(37-75,41-78)42-90-45(4)55(31-79-90)53-20-22-61(84-64(53)72(100)101)88-24-23-48-13-12-14-54(56(48)32-88)69(97)86-73-83-57-15-10-11-16-60(57)110-73/h10-17,19-20,22,29,31,43-44,46,52,58-59,63,65-67,93-95H,18,21,23-28,30,32-42H2,1-9H3,(H,80,98)(H,81,91)(H,82,96)(H,85,92)(H,100,101)(H,83,86,97)(H,103,104,105)/t44-,46+,52-,58-,59-,63-,65+,66-,67-,75?,76?,77?,78?/m0/s1
• InChIKey: RXWBQPKMPFIWGG-LDXHROEXSA-N
• XLogP: 6.18
• TPSA: 422.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1573.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 174243159) is 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is CC(=O)N[C@H]1C[C@@H](COCCS(=O)(=O)O)N(CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N(C)CCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)c(CC[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)C1=O.

What is the InChIKey of 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is RXWBQPKMPFIWGG-LDXHROEXSA-N. The full InChI is InChI=1S/C78H100N12O19S2/c1-43(2)63(85-62(92)33-89-52(35-106-27-28-111(103,104)105)30-58(71(89)99)81-47(6)91)70(98)80-44(3)68(96)82-51-19-17-50(49(29-51)18-21-59-66(94)67(95)65(93)46(5)109-59)34-107-74(102)87(9)25-26-108-78-39-75(7)36-76(8,40-78)38-77(37-75,41-78)42-90-45(4)55(31-79-90)53-20-22-61(84-64(53)72(100)101)88-24-23-48-13-12-14-54(56(48)32-88)69(97)86-73-83-57-15-10-11-16-60(57)110-73/h10-17,19-20,22,29,31,43-44,46,52,58-59,63,65-67,93-95H,18,21,23-28,30,32-42H2,1-9H3,(H,80,98)(H,81,91)(H,82,96)(H,85,92)(H,100,101)(H,83,86,97)(H,103,104,105)/t44-,46+,52-,58-,59-,63-,65+,66-,67-,75?,76?,77?,78?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1573.86 g/mol, XLogP of 6.18, 30 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-acetamido-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174243159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).