4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide

About 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide (PubChem CID 98885380) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name	4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide
PubChem CID	98885380
Molecular Formula	C32H44N4O6
Molecular Weight	580.73 g/mol
Exact Mass	580.33
IUPAC Name	4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide
SMILES	CCN1CCC[C@H]1CNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChI	InChI=1S/C32H44N4O6/c1-6-36-16-8-9-22(36)19-34-29(39)10-7-15-33-26-14-12-23-24(18-27(26)38)25(35-20(2)37)13-11-21-17-28(40-3)31(41-4)32(42-5)30(21)23/h12,14,17-18,22,25H,6-11,13,15-16,19H2,1-5H3,(H,33,38)(H,34,39)(H,35,37)/t22-,25-/m0/s1
InChIKey	LWGSDZZKBRFSEJ-DHLKQENFSA-N
XLogP	3.66
TPSA	118.23 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide?

The IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide (CID 98885380) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide.

What is the SMILES notation for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide?

The canonical SMILES for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide is CCN1CCC[C@H]1CNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

What is the InChIKey of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide?

The InChIKey is LWGSDZZKBRFSEJ-DHLKQENFSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-6-36-16-8-9-22(36)19-34-29(39)10-7-15-33-26-14-12-23-24(18-27(26)38)25(35-20(2)37)13-11-21-17-28(40-3)31(41-4)32(42-5)30(21)23/h12,14,17-18,22,25H,6-11,13,15-16,19H2,1-5H3,(H,33,38)(H,34,39)(H,35,37)/t22-,25-/m0/s1.

What are the key properties of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide?

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide has a molecular weight of 580.73 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]butanamide is sourced from PubChem (CID 98885380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).