(2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide

C82H95N13O15 — CID 166946300

About (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide

(2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide (PubChem CID 166946300) has the molecular formula C82H95N13O15 and a molecular weight of 1502.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide
• PubChem CID: 166946300
• Molecular Formula: C82H95N13O15
• Molecular Weight: 1502.74 g/mol
• Exact Mass: 1501.71
• IUPAC Name: (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)N6COCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)C)-c7ccccc76)C(C)C)cc5)cc4NC[C@@H]3C2)cc1
• InChI: InChI=1S/C82H95N13O15/c1-48(2)74(88-72(98)42-85-71(97)41-84-70(96)28-29-73(99)92-43-53-16-10-11-17-58(53)76-75(89-90-95(76)49(3)4)59-18-12-13-19-63(59)92)78(101)86-50(5)77(100)87-55-24-20-51(21-25-55)45-108-47-94-64-38-69(67(107-8)36-61(64)80(103)93-46-82(30-31-82)39-65(93)81(94)104)110-33-15-9-14-32-109-68-37-62-60(35-66(68)106-7)79(102)91-44-54(34-56(91)40-83-62)52-22-26-57(105-6)27-23-52/h10-13,16-27,35-38,44,48-50,56,65,74,81,83,104H,9,14-15,28-34,39-43,45-47H2,1-8H3,(H,84,96)(H,85,97)(H,86,101)(H,87,100)(H,88,98)/t50-,56-,65-,74-,81-/m0/s1
• InChIKey: ASHNHHGVRKYXCO-GEPAFQLSSA-N
• XLogP: 8.98
• TPSA: 328.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1502.74
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide (CID 166946300) is (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)N6COCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)C)-c7ccccc76)C(C)C)cc5)cc4NC[C@@H]3C2)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

The InChIKey is ASHNHHGVRKYXCO-GEPAFQLSSA-N. The full InChI is InChI=1S/C82H95N13O15/c1-48(2)74(88-72(98)42-85-71(97)41-84-70(96)28-29-73(99)92-43-53-16-10-11-17-58(53)76-75(89-90-95(76)49(3)4)59-18-12-13-19-63(59)92)78(101)86-50(5)77(100)87-55-24-20-51(21-25-55)45-108-47-94-64-38-69(67(107-8)36-61(64)80(103)93-46-82(30-31-82)39-65(93)81(94)104)110-33-15-9-14-32-109-68-37-62-60(35-66(68)106-7)79(102)91-44-54(34-56(91)40-83-62)52-22-26-57(105-6)27-23-52/h10-13,16-27,35-38,44,48-50,56,65,74,81,83,104H,9,14-15,28-34,39-43,45-47H2,1-8H3,(H,84,96)(H,85,97)(H,86,101)(H,87,100)(H,88,98)/t50-,56-,65-,74-,81-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

(2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide has a molecular weight of 1502.74 g/mol, XLogP of 8.98, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[[2-[[2-[[4-oxo-4-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)butanoyl]amino]acetyl]amino]acetyl]amino]butanamide is sourced from PubChem (CID 166946300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).