(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

C46H53N7O8 — CID 118493287

About (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (PubChem CID 118493287) has the molecular formula C46H53N7O8 and a molecular weight of 831.97 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
• PubChem CID: 118493287
• Molecular Formula: C46H53N7O8
• Molecular Weight: 831.97 g/mol
• Exact Mass: 831.40
• IUPAC Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(C4CC4)C[C@H]1CN3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C46H53N7O8/c1-25(2)42(47)44(55)50-26(3)43(54)51-31-11-9-28(10-12-31)30-16-33-22-49-37-20-41(39(59-5)18-35(37)46(57)53(33)24-30)61-14-6-13-60-40-19-36-34(17-38(40)58-4)45(56)52-23-29(27-7-8-27)15-32(52)21-48-36/h9-12,17-20,22-27,32-33,42,48H,6-8,13-16,21,47H2,1-5H3,(H,50,55)(H,51,54)/t26-,32-,33-,42-/m0/s1
• InChIKey: JAOXOVKRSAAGFB-USISKJGJSA-N
• XLogP: 5.88
• TPSA: 186.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.97
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (CID 118493287) is (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(C4CC4)C[C@H]1CN3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc3)=CN1C2=O.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

The InChIKey is JAOXOVKRSAAGFB-USISKJGJSA-N. The full InChI is InChI=1S/C46H53N7O8/c1-25(2)42(47)44(55)50-26(3)43(54)51-31-11-9-28(10-12-31)30-16-33-22-49-37-20-41(39(59-5)18-35(37)46(57)53(33)24-30)61-14-6-13-60-40-19-36-34(17-38(40)58-4)45(56)52-23-29(27-7-8-27)15-32(52)21-48-36/h9-12,17-20,22-27,32-33,42,48H,6-8,13-16,21,47H2,1-5H3,(H,50,55)(H,51,54)/t26-,32-,33-,42-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide has a molecular weight of 831.97 g/mol, XLogP of 5.88, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is sourced from PubChem (CID 118493287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).