(2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

C74H92N8O16 — CID 137418189

About (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 137418189) has the molecular formula C74H92N8O16 and a molecular weight of 1349.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 137418189
• Molecular Formula: C74H92N8O16
• Molecular Weight: 1349.59 g/mol
• Exact Mass: 1348.66
• IUPAC Name: (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5COCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)Cc5ccccccccc5)C(C)C)cc4)cc3N=C[C@@H]2C1
• InChI: InChI=1S/C74H92N8O16/c1-8-18-54-38-57-45-76-60-43-65(63(90-6)41-58(60)72(87)80(57)46-54)97-28-17-29-98-66-44-61-59(42-64(66)91-7)73(88)81-47-55(19-9-2)39-62(81)74(89)82(61)49-96-48-53-22-24-56(25-23-53)78-70(85)51(5)77-71(86)69(50(3)4)79-67(83)26-30-92-32-34-94-36-37-95-35-33-93-31-27-75-68(84)40-52-20-15-13-11-10-12-14-16-21-52/h8-16,18-25,41-47,50-51,57,62,69,74,89H,17,26-40,48-49H2,1-7H3,(H,75,84)(H,77,86)(H,78,85)(H,79,83)/b11-10-,12-10-,13-11-,14-12+,15-13+,16-14+,18-8+,19-9+,20-15+,21-16-,52-20+,52-21+/t51-,57-,62-,69-,74-/m0/s1
• InChIKey: SATRENXBBTVWMS-PDMTXNINSA-N
• XLogP: 8.45
• TPSA: 275.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.59
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 137418189) is (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5COCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)Cc5ccccccccc5)C(C)C)cc4)cc3N=C[C@@H]2C1.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is SATRENXBBTVWMS-PDMTXNINSA-N. The full InChI is InChI=1S/C74H92N8O16/c1-8-18-54-38-57-45-76-60-43-65(63(90-6)41-58(60)72(87)80(57)46-54)97-28-17-29-98-66-44-61-59(42-64(66)91-7)73(88)81-47-55(19-9-2)39-62(81)74(89)82(61)49-96-48-53-22-24-56(25-23-53)78-70(85)51(5)77-71(86)69(50(3)4)79-67(83)26-30-92-32-34-94-36-37-95-35-33-93-31-27-75-68(84)40-52-20-15-13-11-10-12-14-16-21-52/h8-16,18-25,41-47,50-51,57,62,69,74,89H,17,26-40,48-49H2,1-7H3,(H,75,84)(H,77,86)(H,78,85)(H,79,83)/b11-10-,12-10-,13-11-,14-12+,15-13+,16-14+,18-8+,19-9+,20-15+,21-16-,52-20+,52-21+/t51-,57-,62-,69-,74-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

(2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1349.59 g/mol, XLogP of 8.45, 37 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[[(6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(cyclodecapentaenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 137418189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).