tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate

C26H42N4O8 — CID 170901229

About tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate (PubChem CID 170901229) has the molecular formula C26H42N4O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 170901229
• Molecular Formula: C26H42N4O8
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.30
• IUPAC Name: tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)COCCOCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C26H42N4O8/c1-17(2)22(24(34)28-18(3)23(33)29-20-9-7-19(15-31)8-10-20)30-21(32)16-37-14-13-36-12-11-27-25(35)38-26(4,5)6/h7-10,17-18,22,31H,11-16H2,1-6H3,(H,27,35)(H,28,34)(H,29,33)(H,30,32)/t18-,22-/m0/s1
• InChIKey: TWWASSPDDVWMGY-AVRDEDQJSA-N
• XLogP: 1.32
• TPSA: 164.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate (CID 170901229) is tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate is CC(C)[C@H](NC(=O)COCCOCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The InChIKey is TWWASSPDDVWMGY-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H42N4O8/c1-17(2)22(24(34)28-18(3)23(33)29-20-9-7-19(15-31)8-10-20)30-21(32)16-37-14-13-36-12-11-27-25(35)38-26(4,5)6/h7-10,17-18,22,31H,11-16H2,1-6H3,(H,27,35)(H,28,34)(H,29,33)(H,30,32)/t18-,22-/m0/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate has a molecular weight of 538.64 g/mol, XLogP of 1.32, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170901229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).