(4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C31H60N4O4 — CID 90756510

About (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90756510) has the molecular formula C31H60N4O4 and a molecular weight of 552.85 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 90756510
• Molecular Formula: C31H60N4O4
• Molecular Weight: 552.85 g/mol
• Exact Mass: 552.46
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CCNC(CC)(CC)CN(CC)C(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C31H60N4O4/c1-14-30(15-2,32-18-5)21-35(19-6)31(16-3,17-4)28(39)33-25(29(10,11)12)26(36)34(13)24(22(7)8)20-23(9)27(37)38/h20,22,24-25,32H,14-19,21H2,1-13H3,(H,33,39)(H,37,38)/t24-,25-/m1/s1
• InChIKey: SOPUTGONVLQSCR-JWQCQUIFSA-N
• XLogP: 5.08
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.85
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90756510) is (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCNC(CC)(CC)CN(CC)C(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is SOPUTGONVLQSCR-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H60N4O4/c1-14-30(15-2,32-18-5)21-35(19-6)31(16-3,17-4)28(39)33-25(29(10,11)12)26(36)34(13)24(22(7)8)20-23(9)27(37)38/h20,22,24-25,32H,14-19,21H2,1-13H3,(H,33,39)(H,37,38)/t24-,25-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 552.85 g/mol, XLogP of 5.08, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90756510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).