methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

C39H45N5O9 — CID 146605967

About methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (PubChem CID 146605967) has the molecular formula C39H45N5O9 and a molecular weight of 727.81 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 146605967
• Molecular Formula: C39H45N5O9
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.32
• IUPAC Name: methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• SMILES: COCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC)c1
• InChI: InChI=1S/C39H45N5O9/c1-23(41-35(45)12-8-9-13-36(46)52-5)37(47)42-24(2)38(48)43-28-15-25(21-50-3)14-26(16-28)22-53-34-19-31-30(18-33(34)51-4)39(49)44-29(20-40-31)17-27-10-6-7-11-32(27)44/h6-7,10-11,14-16,18-20,23-24,29H,8-9,12-13,17,21-22H2,1-5H3,(H,41,45)(H,42,47)(H,43,48)/t23-,24-,29?/m0/s1
• InChIKey: NSEVYPMIRGGWMN-AOHZEJALSA-N
• XLogP: 4.39
• TPSA: 173.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (CID 146605967) is methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is COCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC)c1.

What is the InChIKey of methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The InChIKey is NSEVYPMIRGGWMN-AOHZEJALSA-N. The full InChI is InChI=1S/C39H45N5O9/c1-23(41-35(45)12-8-9-13-36(46)52-5)37(47)42-24(2)38(48)43-28-15-25(21-50-3)14-26(16-28)22-53-34-19-31-30(18-33(34)51-4)39(49)44-29(20-40-31)17-27-10-6-7-11-32(27)44/h6-7,10-11,14-16,18-20,23-24,29H,8-9,12-13,17,21-22H2,1-5H3,(H,41,45)(H,42,47)(H,43,48)/t23-,24-,29?/m0/s1.

What are the key properties of methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate has a molecular weight of 727.81 g/mol, XLogP of 4.39, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 146605967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).