[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid

C71H75N9O10 — CID 122506113

About [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid

[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid (PubChem CID 122506113) has the molecular formula C71H75N9O10 and a molecular weight of 1214.43 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
• PubChem CID: 122506113
• Molecular Formula: C71H75N9O10
• Molecular Weight: 1214.43 g/mol
• Exact Mass: 1213.56
• IUPAC Name: [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(CC4c5ccccc5-c5ccccc54)C(=O)O)cc3)=CN1C2=O
• InChI: InChI=1S/C71H75N9O10/c1-43(2)66(80(71(85)86)42-59-55-16-10-8-14-53(55)54-15-9-11-17-56(54)59)68(82)74-44(3)67(81)75-49-22-18-45(19-23-49)47-32-51-38-72-60-36-64(62(87-5)34-57(60)69(83)78(51)40-47)89-30-12-7-13-31-90-65-37-61-58(35-63(65)88-6)70(84)79-41-48(33-52(79)39-73-61)46-20-24-50(25-21-46)77-28-26-76(4)27-29-77/h8-11,14-25,34-41,43-44,51-52,59,66H,7,12-13,26-33,42H2,1-6H3,(H,74,82)(H,75,81)(H,85,86)/t44-,51-,52-,66-/m0/s1
• InChIKey: JGWFMPLTSGIRNV-PPZHCWCGSA-N
• XLogP: 11.29
• TPSA: 207.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.43
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid (CID 122506113) is [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(CC4c5ccccc5-c5ccccc54)C(=O)O)cc3)=CN1C2=O.

What is the InChIKey of [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?

The InChIKey is JGWFMPLTSGIRNV-PPZHCWCGSA-N. The full InChI is InChI=1S/C71H75N9O10/c1-43(2)66(80(71(85)86)42-59-55-16-10-8-14-53(55)54-15-9-11-17-56(54)59)68(82)74-44(3)67(81)75-49-22-18-45(19-23-49)47-32-51-38-72-60-36-64(62(87-5)34-57(60)69(83)78(51)40-47)89-30-12-7-13-31-90-65-37-61-58(35-63(65)88-6)70(84)79-41-48(33-52(79)39-73-61)46-20-24-50(25-21-46)77-28-26-76(4)27-29-77/h8-11,14-25,34-41,43-44,51-52,59,66H,7,12-13,26-33,42H2,1-6H3,(H,74,82)(H,75,81)(H,85,86)/t44-,51-,52-,66-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?

[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid has a molecular weight of 1214.43 g/mol, XLogP of 11.29, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid is sourced from PubChem (CID 122506113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).