(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide

C33H39N5O6 — CID 166959678

About (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide (PubChem CID 166959678) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 166959678
• Molecular Formula: C33H39N5O6
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.29
• IUPAC Name: (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc(COC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
• InChI: InChI=1S/C33H39N5O6/c1-19(34-3)31(39)36-20(2)32(40)37-24-11-21(17-42-4)10-22(12-24)18-44-30-15-27-26(14-29(30)43-5)33(41)38-25(16-35-27)13-23-8-6-7-9-28(23)38/h6-12,14-15,19-20,25,34-35H,13,16-18H2,1-5H3,(H,36,39)(H,37,40)/t19-,20-,25-/m0/s1
• InChIKey: SYHHMTWJCAPOPK-RLSLOFABSA-N
• XLogP: 3.47
• TPSA: 130.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide (CID 166959678) is (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc(COC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.

What is the InChIKey of (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide?

The InChIKey is SYHHMTWJCAPOPK-RLSLOFABSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-19(34-3)31(39)36-20(2)32(40)37-24-11-21(17-42-4)10-22(12-24)18-44-30-15-27-26(14-29(30)43-5)33(41)38-25(16-35-27)13-23-8-6-7-9-28(23)38/h6-12,14-15,19-20,25,34-35H,13,16-18H2,1-5H3,(H,36,39)(H,37,40)/t19-,20-,25-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide has a molecular weight of 601.70 g/mol, XLogP of 3.47, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 166959678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).