3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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

C70H83N13O15S2 — CID 153304756

About 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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 153304756) has the molecular formula C70H83N13O15S2 and a molecular weight of 1410.64 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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: 153304756
• Molecular Formula: C70H83N13O15S2
• Molecular Weight: 1410.64 g/mol
• Exact Mass: 1409.56
• IUPAC Name: 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(N(C(N)=O)C(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CCN4C(=O)C=CC4=O)S(=O)(=O)O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C70H83N13O15S2/c1-41(2)57(77-60(87)53(100(94,95)96)25-28-81-55(84)22-23-56(81)85)61(88)74-51(14-10-26-71)62(89)83(64(72)92)45-18-16-43(17-19-45)33-97-66(93)79(6)29-30-98-70-37-67(4)34-68(5,38-70)36-69(35-67,39-70)40-82-42(3)48(31-73-82)46-20-21-54(76-58(46)63(90)91)80-27-24-44-11-9-12-47(49(44)32-80)59(86)78-65-75-50-13-7-8-15-52(50)99-65/h7-9,11-13,15-23,31,41,51,53,57H,10,14,24-30,32-40,71H2,1-6H3,(H2,72,92)(H,74,88)(H,77,87)(H,90,91)(H,75,78,86)(H,94,95,96)/t51-,53-,57-,67?,68?,69?,70?/m0/s1
• InChIKey: QCFWHRNARMFCLR-SWNKRPIRSA-N
• XLogP: 7.13
• TPSA: 391.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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 153304756) is 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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 Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(N(C(N)=O)C(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CCN4C(=O)C=CC4=O)S(=O)(=O)O)C(C)C)cc1)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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 QCFWHRNARMFCLR-SWNKRPIRSA-N. The full InChI is InChI=1S/C70H83N13O15S2/c1-41(2)57(77-60(87)53(100(94,95)96)25-28-81-55(84)22-23-56(81)85)61(88)74-51(14-10-26-71)62(89)83(64(72)92)45-18-16-43(17-19-45)33-97-66(93)79(6)29-30-98-70-37-67(4)34-68(5,38-70)36-69(35-67,39-70)40-82-42(3)48(31-73-82)46-20-21-54(76-58(46)63(90)91)80-27-24-44-11-9-12-47(49(44)32-80)59(86)78-65-75-50-13-7-8-15-52(50)99-65/h7-9,11-13,15-23,31,41,51,53,57H,10,14,24-30,32-40,71H2,1-6H3,(H2,72,92)(H,74,88)(H,77,87)(H,90,91)(H,75,78,86)(H,94,95,96)/t51-,53-,57-,67?,68?,69?,70?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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 1410.64 g/mol, XLogP of 7.13, 27 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-(2,5-dioxopyrrol-1-yl)-2-sulfobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]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 153304756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).