3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide

C37H46N8O7S2 — CID 162413461

About 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide

3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide (PubChem CID 162413461) has the molecular formula C37H46N8O7S2 and a molecular weight of 778.96 g/mol. Its IUPAC name is 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide
• PubChem CID: 162413461
• Molecular Formula: C37H46N8O7S2
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.29
• IUPAC Name: 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide
• SMILES: C[C@H]1CCC(CC(=O)NC2(C(=O)CC(=O)NCC(=O)c3csc(CCc4csc(CNC(=O)CC(=O)C5(NC(=O)CC6=N[C@@H](C)CC6)CC5)n4)n3)CC2)=N1
• InChI: InChI=1S/C37H46N8O7S2/c1-21-3-5-23(40-21)13-32(51)44-36(9-10-36)28(47)15-30(49)38-17-27(46)26-20-54-34(43-26)8-7-25-19-53-35(42-25)18-39-31(50)16-29(48)37(11-12-37)45-33(52)14-24-6-4-22(2)41-24/h19-22H,3-18H2,1-2H3,(H,38,49)(H,39,50)(H,44,51)(H,45,52)/t21-,22-/m0/s1
• InChIKey: NZSHHGIYRBDKCN-VXKWHMMOSA-N
• XLogP: 2.54
• TPSA: 218.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?

The IUPAC name of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide (CID 162413461) is 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide.

What is the SMILES notation for 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?

The canonical SMILES for 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide is C[C@H]1CCC(CC(=O)NC2(C(=O)CC(=O)NCC(=O)c3csc(CCc4csc(CNC(=O)CC(=O)C5(NC(=O)CC6=N[C@@H](C)CC6)CC5)n4)n3)CC2)=N1.

What is the InChIKey of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?

The InChIKey is NZSHHGIYRBDKCN-VXKWHMMOSA-N. The full InChI is InChI=1S/C37H46N8O7S2/c1-21-3-5-23(40-21)13-32(51)44-36(9-10-36)28(47)15-30(49)38-17-27(46)26-20-54-34(43-26)8-7-25-19-53-35(42-25)18-39-31(50)16-29(48)37(11-12-37)45-33(52)14-24-6-4-22(2)41-24/h19-22H,3-18H2,1-2H3,(H,38,49)(H,39,50)(H,44,51)(H,45,52)/t21-,22-/m0/s1.

What are the key properties of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?

3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide has a molecular weight of 778.96 g/mol, XLogP of 2.54, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide is sourced from PubChem (CID 162413461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).