1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

C38H48N4O5 — CID 23398810

About 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 23398810) has the molecular formula C38H48N4O5 and a molecular weight of 640.83 g/mol. Its IUPAC name is 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 23398810
• Molecular Formula: C38H48N4O5
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.36
• IUPAC Name: 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: CC#Cc1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CCCC)NC(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C38H48N4O5/c1-5-9-22-42(40-37(46)30-14-11-10-12-15-30)27-35(44)34(25-28-16-18-33(43)19-17-28)39-36(45)31-23-29(13-6-2)24-32(26-31)38(47)41(20-7-3)21-8-4/h10-12,14-19,23-24,26,34-35,43-44H,5,7-9,20-22,25,27H2,1-4H3,(H,39,45)(H,40,46)
• InChIKey: NKTAUMGZBGEFMV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 23398810) is 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is CC#Cc1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CCCC)NC(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is NKTAUMGZBGEFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O5/c1-5-9-22-42(40-37(46)30-14-11-10-12-15-30)27-35(44)34(25-28-16-18-33(43)19-17-28)39-36(45)31-23-29(13-6-2)24-32(26-31)38(47)41(20-7-3)21-8-4/h10-12,14-19,23-24,26,34-35,43-44H,5,7-9,20-22,25,27H2,1-4H3,(H,39,45)(H,40,46).

What are the key properties of 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 640.83 g/mol, XLogP of 5.17, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[benzamido(butyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).