(2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde

C39H58N8O7S2 — CID 167508979

About (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde

(2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde (PubChem CID 167508979) has the molecular formula C39H58N8O7S2 and a molecular weight of 815.08 g/mol. Its IUPAC name is (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde.

Molecular Properties

• Compound Name: (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde
• PubChem CID: 167508979
• Molecular Formula: C39H58N8O7S2
• Molecular Weight: 815.08 g/mol
• Exact Mass: 814.39
• IUPAC Name: (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde
• SMILES: CC1CCC(CC=O)=N1.CCC(NC)C(=O)CC(=O)NCC(=O)c1csc(CCc2csc(CNC(=O)CC(=O)C(CC)NC=O)n2)n1.CCC1=N[C@@H](C)CC1
• InChI: InChI=1S/C25H34N6O6S2.C7H11NO.C7H13N/c1-4-16(26-3)19(33)8-22(36)27-10-21(35)18-13-39-24(31-18)7-6-15-12-38-25(30-15)11-28-23(37)9-20(34)17(5-2)29-14-32;1-6-2-3-7(8-6)4-5-9;1-3-7-5-4-6(2)8-7/h12-14,16-17,26H,4-11H2,1-3H3,(H,27,36)(H,28,37)(H,29,32);5-6H,2-4H2,1H3;6H,3-5H2,1-2H3/t;;6-/m..0/s1
• InChIKey: MOEAQCZALWHMPQ-ROQLHKJUSA-N
• XLogP: 3.96
• TPSA: 218.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.08
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde?

The IUPAC name of (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde (CID 167508979) is (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde.

What is the SMILES notation for (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde?

The canonical SMILES for (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde is CC1CCC(CC=O)=N1.CCC(NC)C(=O)CC(=O)NCC(=O)c1csc(CCc2csc(CNC(=O)CC(=O)C(CC)NC=O)n2)n1.CCC1=N[C@@H](C)CC1.

What is the InChIKey of (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde?

The InChIKey is MOEAQCZALWHMPQ-ROQLHKJUSA-N. The full InChI is InChI=1S/C25H34N6O6S2.C7H11NO.C7H13N/c1-4-16(26-3)19(33)8-22(36)27-10-21(35)18-13-39-24(31-18)7-6-15-12-38-25(30-15)11-28-23(37)9-20(34)17(5-2)29-14-32;1-6-2-3-7(8-6)4-5-9;1-3-7-5-4-6(2)8-7/h12-14,16-17,26H,4-11H2,1-3H3,(H,27,36)(H,28,37)(H,29,32);5-6H,2-4H2,1H3;6H,3-5H2,1-2H3/t;;6-/m..0/s1.

What are the key properties of (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde?

(2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde has a molecular weight of 815.08 g/mol, XLogP of 3.96, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde is sourced from PubChem (CID 167508979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).