3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

C52H51N7O11 — CID 118928019

About 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 118928019) has the molecular formula C52H51N7O11 and a molecular weight of 950.02 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 118928019
• Molecular Formula: C52H51N7O11
• Molecular Weight: 950.02 g/mol
• Exact Mass: 949.36
• IUPAC Name: 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCC(=O)O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C52H51N7O11/c1-28(48(62)53-14-13-47(60)61)56-49(63)29(2)57-50(64)34-16-30(26-69-45-22-39-37(20-43(45)67-3)51(65)58-35(24-54-39)18-32-9-5-7-11-41(32)58)15-31(17-34)27-70-46-23-40-38(21-44(46)68-4)52(66)59-36(25-55-40)19-33-10-6-8-12-42(33)59/h5-12,15-17,20-24,28-29,35-36,55H,13-14,18-19,25-27H2,1-4H3,(H,53,62)(H,56,63)(H,57,64)(H,60,61)/t28-,29-,35-,36-/m0/s1
• InChIKey: RSLBKKTVJOKPFD-CBRHZAJXSA-N
• XLogP: 5.36
• TPSA: 226.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 118928019) is 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCC(=O)O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is RSLBKKTVJOKPFD-CBRHZAJXSA-N. The full InChI is InChI=1S/C52H51N7O11/c1-28(48(62)53-14-13-47(60)61)56-49(63)29(2)57-50(64)34-16-30(26-69-45-22-39-37(20-43(45)67-3)51(65)58-35(24-54-39)18-32-9-5-7-11-41(32)58)15-31(17-34)27-70-46-23-40-38(21-44(46)68-4)52(66)59-36(25-55-40)19-33-10-6-8-12-42(33)59/h5-12,15-17,20-24,28-29,35-36,55H,13-14,18-19,25-27H2,1-4H3,(H,53,62)(H,56,63)(H,57,64)(H,60,61)/t28-,29-,35-,36-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 950.02 g/mol, XLogP of 5.36, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 118928019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).