(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C37H55N5O5S — CID 126502477

About (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 126502477) has the molecular formula C37H55N5O5S and a molecular weight of 681.94 g/mol. Its IUPAC name is (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 126502477
• Molecular Formula: C37H55N5O5S
• Molecular Weight: 681.94 g/mol
• Exact Mass: 681.39
• IUPAC Name: (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C37H55N5O5S/c1-24(2)29(22-25(3)32(43)41-48(46,47)23-26-16-18-28(19-17-26)37(38)20-21-37)42(10)34(45)31(35(4,5)6)40-33(44)30(39-9)36(7,8)27-14-12-11-13-15-27/h11-19,22,24,29-31,39H,20-21,23,38H2,1-10H3,(H,40,44)(H,41,43)/b25-22+/t29-,30-,31?/m1/s1
• InChIKey: DNWLVGRHTFRKBL-HJAUNYEFSA-N
• XLogP: 4.11
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.94
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 126502477) is (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

What is the SMILES notation for (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The canonical SMILES for (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The InChIKey is DNWLVGRHTFRKBL-HJAUNYEFSA-N. The full InChI is InChI=1S/C37H55N5O5S/c1-24(2)29(22-25(3)32(43)41-48(46,47)23-26-16-18-28(19-17-26)37(38)20-21-37)42(10)34(45)31(35(4,5)6)40-33(44)30(39-9)36(7,8)27-14-12-11-13-15-27/h11-19,22,24,29-31,39H,20-21,23,38H2,1-10H3,(H,40,44)(H,41,43)/b25-22+/t29-,30-,31?/m1/s1.

What are the key properties of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 681.94 g/mol, XLogP of 4.11, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 126502477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).