(2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C32H40N4O6 — CID 6671163

About (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671163) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6671163
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@@H]1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO
• InChI: InChI=1S/C32H40N4O6/c1-3-41-32-23(12-10-18-37)24(25-20-36(21(2)38)28-15-7-4-11-22(25)28)19-29(42-32)31(40)34-17-9-8-16-30(39)35-27-14-6-5-13-26(27)33/h4-7,11,13-15,19-20,23-24,32,37H,3,8-10,12,16-18,33H2,1-2H3,(H,34,40)(H,35,39)/t23-,24+,32-/m1/s1
• InChIKey: MPWMFHRWYXBKBZ-MKVNITDJSA-N
• XLogP: 4.56
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671163) is (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO.

What is the InChIKey of (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is MPWMFHRWYXBKBZ-MKVNITDJSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-3-41-32-23(12-10-18-37)24(25-20-36(21(2)38)28-15-7-4-11-22(25)28)19-29(42-32)31(40)34-17-9-8-16-30(39)35-27-14-6-5-13-26(27)33/h4-7,11,13-15,19-20,23-24,32,37H,3,8-10,12,16-18,33H2,1-2H3,(H,34,40)(H,35,39)/t23-,24+,32-/m1/s1.

What are the key properties of (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 576.69 g/mol, XLogP of 4.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).