tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate

C34H50N7O8+ — CID 129208061

About tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate

tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate (PubChem CID 129208061) has the molecular formula C34H50N7O8+ and a molecular weight of 684.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate
• PubChem CID: 129208061
• Molecular Formula: C34H50N7O8+
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.37
• IUPAC Name: tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C[N+]2(C)CCCC[C@@H]2C(N)=O)cc1
• InChI: InChI=1S/C34H49N7O8/c1-20(2)28(39-31(46)24(40-26(42)15-16-27(40)43)18-36-33(48)49-34(4,5)6)32(47)37-21(3)30(45)38-23-13-11-22(12-14-23)19-41(7)17-9-8-10-25(41)29(35)44/h11-16,20-21,24-25,28H,8-10,17-19H2,1-7H3,(H5-,35,36,37,38,39,44,45,46,47,48)/p+1/t21-,24-,25+,28-,41?/m0/s1
• InChIKey: RINLFAALMKTWMJ-IUWMFNPWSA-O
• XLogP: 1.07
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate (CID 129208061) is tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate is CC(C)[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C[N+]2(C)CCCC[C@@H]2C(N)=O)cc1.

What is the InChIKey of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate?

The InChIKey is RINLFAALMKTWMJ-IUWMFNPWSA-O. The full InChI is InChI=1S/C34H49N7O8/c1-20(2)28(39-31(46)24(40-26(42)15-16-27(40)43)18-36-33(48)49-34(4,5)6)32(47)37-21(3)30(45)38-23-13-11-22(12-14-23)19-41(7)17-9-8-10-25(41)29(35)44/h11-16,20-21,24-25,28H,8-10,17-19H2,1-7H3,(H5-,35,36,37,38,39,44,45,46,47,48)/p+1/t21-,24-,25+,28-,41?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate?

tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate has a molecular weight of 684.82 g/mol, XLogP of 1.07, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-1-[4-[[(2R)-2-carbamoyl-1-methylpiperidin-1-ium-1-yl]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 129208061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).