(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide

C28H39N5O5 — CID 157352626

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide (PubChem CID 157352626) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide
• PubChem CID: 157352626
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H39N5O5/c29-12-14-33(15-13-30)27(35)19-22(31)28(36)32-23(9-6-20-4-2-1-3-5-20)24(34)10-7-21-8-11-25-26(18-21)38-17-16-37-25/h1-5,8,11,18,22-23H,6-7,9-10,12-17,19,29-31H2,(H,32,36)/t22-,23-/m0/s1
• InChIKey: ABIWTLPZMZPDBJ-GOTSBHOMSA-N
• XLogP: 0.54
• TPSA: 163.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide (CID 157352626) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide?

The InChIKey is ABIWTLPZMZPDBJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H39N5O5/c29-12-14-33(15-13-30)27(35)19-22(31)28(36)32-23(9-6-20-4-2-1-3-5-20)24(34)10-7-21-8-11-25-26(18-21)38-17-16-37-25/h1-5,8,11,18,22-23H,6-7,9-10,12-17,19,29-31H2,(H,32,36)/t22-,23-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide has a molecular weight of 525.65 g/mol, XLogP of 0.54, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide is sourced from PubChem (CID 157352626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).