tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C31H34N4O7 — CID 18067324

About tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067324) has the molecular formula C31H34N4O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067324
• Molecular Formula: C31H34N4O7
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(O)c2)N(CC#N)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H34N4O7/c1-31(2,3)42-30(40)34-26(18-20-8-12-23(36)13-9-20)29(39)35(17-16-32)27(21-6-5-7-24(37)19-21)28(38)33-22-10-14-25(41-4)15-11-22/h5-15,19,26-27,36-37H,17-18H2,1-4H3,(H,33,38)(H,34,40)
• InChIKey: HRYWLUDDCMJYPS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 161.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067324) is tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(O)c2)N(CC#N)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is HRYWLUDDCMJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7/c1-31(2,3)42-30(40)34-26(18-20-8-12-23(36)13-9-20)29(39)35(17-16-32)27(21-6-5-7-24(37)19-21)28(38)33-22-10-14-25(41-4)15-11-22/h5-15,19,26-27,36-37H,17-18H2,1-4H3,(H,33,38)(H,34,40).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 574.63 g/mol, XLogP of 4.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).