2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid

C62H58N12O12S2 — CID 58693544

About 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid

2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid (PubChem CID 58693544) has the molecular formula C62H58N12O12S2 and a molecular weight of 1227.35 g/mol. Its IUPAC name is 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid
• PubChem CID: 58693544
• Molecular Formula: C62H58N12O12S2
• Molecular Weight: 1227.35 g/mol
• Exact Mass: 1226.37
• IUPAC Name: 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid
• SMILES: CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=S)Nc2ccc(CC(NS(=O)(=O)c3cc(-c4cccc(NC(=O)Nc5nc6ccccc6[nH]5)c4)ccc3OC)C(=O)O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C62H58N12O12S2/c1-5-62(43-28-49-53-38(24-37-11-6-7-14-44(37)67-53)30-74(49)55(76)42(43)31-85-58(62)80)86-57(79)52(33(2)3)71-54(75)47(27-41-29-63-32-64-41)70-61(87)66-39-20-17-34(18-21-39)23-48(56(77)78)73-88(82,83)51-26-36(19-22-50(51)84-4)35-12-10-13-40(25-35)65-60(81)72-59-68-45-15-8-9-16-46(45)69-59/h6-22,24-26,28-29,32-33,47-48,52,73H,5,23,27,30-31H2,1-4H3,(H,63,64)(H,71,75)(H,77,78)(H2,66,70,87)(H3,65,68,69,72,81)/t47-,48?,52-,62-/m0/s1
• InChIKey: JLRQZIQQHBAJEB-FDKMHIMLSA-N
• XLogP: 7.26
• TPSA: 331.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.35
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid?

The IUPAC name of 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid (CID 58693544) is 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid.

What is the SMILES notation for 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid?

The canonical SMILES for 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid is CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=S)Nc2ccc(CC(NS(=O)(=O)c3cc(-c4cccc(NC(=O)Nc5nc6ccccc6[nH]5)c4)ccc3OC)C(=O)O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid?

The InChIKey is JLRQZIQQHBAJEB-FDKMHIMLSA-N. The full InChI is InChI=1S/C62H58N12O12S2/c1-5-62(43-28-49-53-38(24-37-11-6-7-14-44(37)67-53)30-74(49)55(76)42(43)31-85-58(62)80)86-57(79)52(33(2)3)71-54(75)47(27-41-29-63-32-64-41)70-61(87)66-39-20-17-34(18-21-39)23-48(56(77)78)73-88(82,83)51-26-36(19-22-50(51)84-4)35-12-10-13-40(25-35)65-60(81)72-59-68-45-15-8-9-16-46(45)69-59/h6-22,24-26,28-29,32-33,47-48,52,73H,5,23,27,30-31H2,1-4H3,(H,63,64)(H,71,75)(H,77,78)(H2,66,70,87)(H3,65,68,69,72,81)/t47-,48?,52-,62-/m0/s1.

What are the key properties of 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid?

2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid has a molecular weight of 1227.35 g/mol, XLogP of 7.26, 20 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid is sourced from PubChem (CID 58693544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).