(2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide

C69H79BN7O12S+ — CID 91006368

About (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide

(2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide (PubChem CID 91006368) has the molecular formula C69H79BN7O12S+ and a molecular weight of 1241.31 g/mol. Its IUPAC name is (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 91006368
• Molecular Formula: C69H79BN7O12S+
• Molecular Weight: 1241.31 g/mol
• Exact Mass: 1240.56
• IUPAC Name: (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide
• SMILES: COc1c(CCCCc2ccc(C(=O)c3ccccc3)cc2)cc(C(=O)NCCNC(=O)CCCCNC(=O)C(CSOOO)NC(=O)[C@H]2CCCN2C2=C(C=C3N(C)c4ccccc4C3(C)C)C(=O)C2=CC2=[N+](C)c3ccccc3C2(C)C)c2c1B(O)OC2
• InChI: InChI=1S/C69H78BN7O12S/c1-68(2)51-24-13-15-26-54(51)75(5)57(68)39-48-61(49(63(48)80)40-58-69(3,4)52-25-14-16-27-55(52)76(58)6)77-37-19-28-56(77)67(83)74-53(42-90-89-88-85)66(82)72-34-18-17-29-59(78)71-35-36-73-65(81)47-38-46(64(86-7)60-50(47)41-87-70(60)84)23-12-11-20-43-30-32-45(33-31-43)62(79)44-21-9-8-10-22-44/h8-10,13-16,21-22,24-27,30-33,38-40,53,56,84H,11-12,17-20,23,28-29,34-37,41-42H2,1-7H3,(H4-,71,72,73,74,78,81,82,83,85)/p+1/t53?,56-/m1/s1
• InChIKey: NORMPSMCOOLNLI-AAYBSRBMSA-O
• XLogP: 7.64
• TPSA: 237.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.31
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide (CID 91006368) is (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide is COc1c(CCCCc2ccc(C(=O)c3ccccc3)cc2)cc(C(=O)NCCNC(=O)CCCCNC(=O)C(CSOOO)NC(=O)[C@H]2CCCN2C2=C(C=C3N(C)c4ccccc4C3(C)C)C(=O)C2=CC2=[N+](C)c3ccccc3C2(C)C)c2c1B(O)OC2.

What is the InChIKey of (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is NORMPSMCOOLNLI-AAYBSRBMSA-O. The full InChI is InChI=1S/C69H78BN7O12S/c1-68(2)51-24-13-15-26-54(51)75(5)57(68)39-48-61(49(63(48)80)40-58-69(3,4)52-25-14-16-27-55(52)76(58)6)77-37-19-28-56(77)67(83)74-53(42-90-89-88-85)66(82)72-34-18-17-29-59(78)71-35-36-73-65(81)47-38-46(64(86-7)60-50(47)41-87-70(60)84)23-12-11-20-43-30-32-45(33-31-43)62(79)44-21-9-8-10-22-44/h8-10,13-16,21-22,24-27,30-33,38-40,53,56,84H,11-12,17-20,23,28-29,34-37,41-42H2,1-7H3,(H4-,71,72,73,74,78,81,82,83,85)/p+1/t53?,56-/m1/s1.

What are the key properties of (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide?

(2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1241.31 g/mol, XLogP of 7.64, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91006368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).