(2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

C83H108N12O20 — CID 163557091

About (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 163557091) has the molecular formula C83H108N12O20 and a molecular weight of 1593.84 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 163557091
• Molecular Formula: C83H108N12O20
• Molecular Weight: 1593.84 g/mol
• Exact Mass: 1592.78
• IUPAC Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: C=N[C@]12C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)C(C)C)cc6)C[C@H]4C=N5)c(OC)cc3C(=O)N1C=C(c1ccc(N3CCN(C)CC3)cc1)C2
• InChI: InChI=1S/C83H108N12O20/c1-57(2)78(90-75(97)22-31-106-33-35-108-37-39-110-41-43-112-45-46-113-44-42-111-40-38-109-36-34-107-32-23-85-74(96)21-24-93-76(98)19-20-77(93)99)80(101)88-58(3)79(100)89-63-15-11-59(12-16-63)61-47-65-53-86-68-50-72(70(104-6)48-66(68)81(102)94(65)54-61)114-29-9-8-10-30-115-73-51-69-67(49-71(73)105-7)82(103)95-55-62(52-83(95,84-4)56-87-69)60-13-17-64(18-14-60)92-27-25-91(5)26-28-92/h11-20,48-51,53-58,65,78H,4,8-10,21-47,52H2,1-3,5-7H3,(H,85,96)(H,88,101)(H,89,100)(H,90,97)/t58-,65-,78-,83-/m0/s1
• InChIKey: FOABMWJDMWIZGP-GSXKSWBVSA-N
• XLogP: 6.59
• TPSA: 348.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.84
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 163557091) is (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is C=N[C@]12C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)C(C)C)cc6)C[C@H]4C=N5)c(OC)cc3C(=O)N1C=C(c1ccc(N3CCN(C)CC3)cc1)C2.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is FOABMWJDMWIZGP-GSXKSWBVSA-N. The full InChI is InChI=1S/C83H108N12O20/c1-57(2)78(90-75(97)22-31-106-33-35-108-37-39-110-41-43-112-45-46-113-44-42-111-40-38-109-36-34-107-32-23-85-74(96)21-24-93-76(98)19-20-77(93)99)80(101)88-58(3)79(100)89-63-15-11-59(12-16-63)61-47-65-53-86-68-50-72(70(104-6)48-66(68)81(102)94(65)54-61)114-29-9-8-10-30-115-73-51-69-67(49-71(73)105-7)82(103)95-55-62(52-83(95,84-4)56-87-69)60-13-17-64(18-14-60)92-27-25-91(5)26-28-92/h11-20,48-51,53-58,65,78H,4,8-10,21-47,52H2,1-3,5-7H3,(H,85,96)(H,88,101)(H,89,100)(H,90,97)/t58-,65-,78-,83-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

(2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1593.84 g/mol, XLogP of 6.59, 50 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-6a-(methylideneamino)-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-7H-pyrrolo[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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 163557091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).