tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate

C38H57N5O7 — CID 175729061

About tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate

tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate (PubChem CID 175729061) has the molecular formula C38H57N5O7 and a molecular weight of 695.90 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate
• PubChem CID: 175729061
• Molecular Formula: C38H57N5O7
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.43
• IUPAC Name: tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate
• SMILES: CC(=CC(C(C)C)N(C)C(=O)CNC(=O)C(N(C)C(=O)C(=O)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(=O)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H57N5O7/c1-23(2)28(19-24(3)33(47)40-21-30(45)50-37(7,8)9)42(13)29(44)20-39-34(48)31(43(14)35(49)32(46)36(4,5)6)38(10,11)26-22-41(12)27-18-16-15-17-25(26)27/h15-19,22-23,28,31H,20-21H2,1-14H3,(H,39,48)(H,40,47)
• InChIKey: ROTSMJMEXYZTMW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 147.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate (CID 175729061) is tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate is CC(=CC(C(C)C)N(C)C(=O)CNC(=O)C(N(C)C(=O)C(=O)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(=O)NCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate?

The InChIKey is ROTSMJMEXYZTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O7/c1-23(2)28(19-24(3)33(47)40-21-30(45)50-37(7,8)9)42(13)29(44)20-39-34(48)31(43(14)35(49)32(46)36(4,5)6)38(10,11)26-22-41(12)27-18-16-15-17-25(26)27/h15-19,22-23,28,31H,20-21H2,1-14H3,(H,39,48)(H,40,47).

What are the key properties of tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate?

tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate has a molecular weight of 695.90 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[2-[[2-[(3,3-dimethyl-2-oxobutanoyl)-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate is sourced from PubChem (CID 175729061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).