tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate

C27H32N4O6 — CID 90670110

About tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 90670110) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 90670110
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C27H32N4O6/c1-27(2,3)37-26(34)29-16-25(33)30-20(14-19-15-28-23-7-5-4-6-22(19)23)17-36-21-11-8-18(9-12-21)10-13-24(32)31-35/h4-13,15,20,28,35H,14,16-17H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/b13-10+/t20-/m0/s1
• InChIKey: WGENJKYXFAYUTP-YPNIWSFNSA-N
• XLogP: 3.32
• TPSA: 141.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate (CID 90670110) is tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1)Cc1c[nH]c2ccccc12.

What is the InChIKey of tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is WGENJKYXFAYUTP-YPNIWSFNSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-27(2,3)37-26(34)29-16-25(33)30-20(14-19-15-28-23-7-5-4-6-22(19)23)17-36-21-11-8-18(9-12-21)10-13-24(32)31-35/h4-13,15,20,28,35H,14,16-17H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/b13-10+/t20-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 508.58 g/mol, XLogP of 3.32, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 90670110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).