methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

C54H55N7O11 — CID 145028583

About methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 145028583) has the molecular formula C54H55N7O11 and a molecular weight of 978.07 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
• PubChem CID: 145028583
• Molecular Formula: C54H55N7O11
• Molecular Weight: 978.07 g/mol
• Exact Mass: 977.40
• IUPAC Name: methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(OC)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C54H55N7O11/c1-30(50(63)55-16-15-49(62)69-5)58-51(64)31(2)59-52(65)36-18-32(28-71-47-24-41-39(22-45(47)67-3)53(66)60-37(26-56-41)20-34-11-7-9-13-43(34)60)17-33(19-36)29-72-48-25-42-40(23-46(48)68-4)54(70-6)61-38(27-57-42)21-35-12-8-10-14-44(35)61/h7-14,17-19,22-27,30-31,37-38,54H,15-16,20-21,28-29H2,1-6H3,(H,55,63)(H,58,64)(H,59,65)/t30-,31-,37-,38-,54?/m0/s1
• InChIKey: QJNHCPCXRWAEFQ-VDMISGOSSA-N
• XLogP: 6.24
• TPSA: 208.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.07
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

The IUPAC name of methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (CID 145028583) is methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is COC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(OC)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

The InChIKey is QJNHCPCXRWAEFQ-VDMISGOSSA-N. The full InChI is InChI=1S/C54H55N7O11/c1-30(50(63)55-16-15-49(62)69-5)58-51(64)31(2)59-52(65)36-18-32(28-71-47-24-41-39(22-45(47)67-3)53(66)60-37(26-56-41)20-34-11-7-9-13-43(34)60)17-33(19-36)29-72-48-25-42-40(23-46(48)68-4)54(70-6)61-38(27-57-42)21-35-12-8-10-14-44(35)61/h7-14,17-19,22-27,30-31,37-38,54H,15-16,20-21,28-29H2,1-6H3,(H,55,63)(H,58,64)(H,59,65)/t30-,31-,37-,38-,54?/m0/s1.

What are the key properties of methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 978.07 g/mol, XLogP of 6.24, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 145028583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).