(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide

C33H37N5O6 — CID 146184708

About (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide

(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide (PubChem CID 146184708) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide
• PubChem CID: 146184708
• Molecular Formula: C33H37N5O6
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.27
• IUPAC Name: (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide
• SMILES: CCOCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c1
• InChI: InChI=1S/C33H37N5O6/c1-5-43-17-21-10-22(12-24(11-21)37-32(40)20(3)36-31(39)19(2)34)18-44-30-15-27-26(14-29(30)42-4)33(41)38-25(16-35-27)13-23-8-6-7-9-28(23)38/h6-12,14-16,19-20,25H,5,13,17-18,34H2,1-4H3,(H,36,39)(H,37,40)/t19-,20-,25-/m0/s1
• InChIKey: YPCXKVRXZKVDCR-RLSLOFABSA-N
• XLogP: 3.89
• TPSA: 144.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide (CID 146184708) is (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide is CCOCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c1.

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

The InChIKey is YPCXKVRXZKVDCR-RLSLOFABSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-5-43-17-21-10-22(12-24(11-21)37-32(40)20(3)36-31(39)19(2)34)18-44-30-15-27-26(14-29(30)42-4)33(41)38-25(16-35-27)13-23-8-6-7-9-28(23)38/h6-12,14-16,19-20,25H,5,13,17-18,34H2,1-4H3,(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-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide?

(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide has a molecular weight of 599.69 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 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-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethoxymethyl)anilino]-1-oxopropan-2-yl]-2-aminopropanamide is sourced from PubChem (CID 146184708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).