(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid

C55H55IN8O12S — CID 89359417

About (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid

(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid (PubChem CID 89359417) has the molecular formula C55H55IN8O12S and a molecular weight of 1179.06 g/mol. Its IUPAC name is (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid
• PubChem CID: 89359417
• Molecular Formula: C55H55IN8O12S
• Molecular Weight: 1179.06 g/mol
• Exact Mass: 1178.27
• IUPAC Name: (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1)C(=O)O[C@]1(I)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C55H55IN8O12S/c1-29(2)45(50(70)76-55(56)39-23-43-46-34(19-33-8-5-6-11-40(33)60-46)25-64(43)48(67)38(39)26-75-51(55)71)62-47(66)41(22-37-24-57-28-58-37)61-52(72)59-36-10-7-9-32(20-36)31-14-12-30(13-15-31)18-42(49(68)69)63-77(73,74)27-54-17-16-35(21-44(54)65)53(54,3)4/h5-15,19-20,23-24,28-29,35,41-42,45,63H,16-18,21-22,25-27H2,1-4H3,(H,57,58)(H,62,66)(H,68,69)(H2,59,61,72)/t35?,41-,42-,45-,54?,55-/m0/s1
• InChIKey: UYMFXYOBRMIIQY-CVNQITPQSA-N
• XLogP: 5.89
• TPSA: 286.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.06
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid (CID 89359417) is (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1)C(=O)O[C@]1(I)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid?

The InChIKey is UYMFXYOBRMIIQY-CVNQITPQSA-N. The full InChI is InChI=1S/C55H55IN8O12S/c1-29(2)45(50(70)76-55(56)39-23-43-46-34(19-33-8-5-6-11-40(33)60-46)25-64(43)48(67)38(39)26-75-51(55)71)62-47(66)41(22-37-24-57-28-58-37)61-52(72)59-36-10-7-9-32(20-36)31-14-12-30(13-15-31)18-42(49(68)69)63-77(73,74)27-54-17-16-35(21-44(54)65)53(54,3)4/h5-15,19-20,23-24,28-29,35,41-42,45,63H,16-18,21-22,25-27H2,1-4H3,(H,57,58)(H,62,66)(H,68,69)(H2,59,61,72)/t35?,41-,42-,45-,54?,55-/m0/s1.

What are the key properties of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid?

(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid has a molecular weight of 1179.06 g/mol, XLogP of 5.89, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(19R)-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 89359417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).