6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C76H96N14O16S2 — CID 122700194

About 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 122700194) has the molecular formula C76H96N14O16S2 and a molecular weight of 1525.82 g/mol. Its IUPAC name is 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 122700194
• Molecular Formula: C76H96N14O16S2
• Molecular Weight: 1525.82 g/mol
• Exact Mass: 1524.66
• IUPAC Name: 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4c(OCCNC(=O)OCc5ccc(N(C(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc5)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)CCS(=O)(=O)O)(C3)C2
• InChI: InChI=1S/C76H96N14O16S2/c1-47(2)64(84-61(91)16-8-7-11-30-88-62(92)25-26-63(88)93)68(96)90(57(66(77)94)14-12-28-79-70(78)99)50-19-17-49(18-20-50)39-105-72(100)80-29-34-104-58-23-21-53(67(95)85-71-82-56-13-9-10-15-59(56)107-71)55-38-87(31-27-51(55)58)60-24-22-52(65(83-60)69(97)98)54-37-81-89(48(54)3)46-75-41-73(4)40-74(5,42-75)44-76(43-73,45-75)106-35-32-86(6)33-36-108(101,102)103/h9-10,13,15,17-26,37,47,57,64H,7-8,11-12,14,16,27-36,38-46H2,1-6H3,(H2,77,94)(H,80,100)(H,84,91)(H,97,98)(H3,78,79,99)(H,82,85,95)(H,101,102,103)/t57-,64-,73?,74?,75?,76?/m0/s1
• InChIKey: LWIJBPAOQIRPHS-QOSDNBJHSA-N
• XLogP: 7.90
• TPSA: 412.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1525.82
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 122700194) is 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4c(OCCNC(=O)OCc5ccc(N(C(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc5)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)CCS(=O)(=O)O)(C3)C2.

What is the InChIKey of 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is LWIJBPAOQIRPHS-QOSDNBJHSA-N. The full InChI is InChI=1S/C76H96N14O16S2/c1-47(2)64(84-61(91)16-8-7-11-30-88-62(92)25-26-63(88)93)68(96)90(57(66(77)94)14-12-28-79-70(78)99)50-19-17-49(18-20-50)39-105-72(100)80-29-34-104-58-23-21-53(67(95)85-71-82-56-13-9-10-15-59(56)107-71)55-38-87(31-27-51(55)58)60-24-22-52(65(83-60)69(97)98)54-37-81-89(48(54)3)46-75-41-73(4)40-74(5,42-75)44-76(43-73,45-75)106-35-32-86(6)33-36-108(101,102)103/h9-10,13,15,17-26,37,47,57,64H,7-8,11-12,14,16,27-36,38-46H2,1-6H3,(H2,77,94)(H,80,100)(H,84,91)(H,97,98)(H3,78,79,99)(H,82,85,95)(H,101,102,103)/t57-,64-,73?,74?,75?,76?/m0/s1.

What are the key properties of 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1525.82 g/mol, XLogP of 7.90, 36 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122700194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).