(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide

C32H37N7O3 — CID 59367256

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide (PubChem CID 59367256) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
• PubChem CID: 59367256
• Molecular Formula: C32H37N7O3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H37N7O3/c33-15-17-39(18-16-34)28(40)20-26(35)31(41)38-30(29(22-9-3-1-4-10-22)23-11-5-2-6-12-23)32(42)37-25-19-24-13-7-8-14-27(24)36-21-25/h1-14,19,21,26,29-30H,15-18,20,33-35H2,(H,37,42)(H,38,41)/t26-,30-/m0/s1
• InChIKey: SZCZQSAYFDTXNG-YZNIXAGQSA-N
• XLogP: 1.95
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide (CID 59367256) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?

The InChIKey is SZCZQSAYFDTXNG-YZNIXAGQSA-N. The full InChI is InChI=1S/C32H37N7O3/c33-15-17-39(18-16-34)28(40)20-26(35)31(41)38-30(29(22-9-3-1-4-10-22)23-11-5-2-6-12-23)32(42)37-25-19-24-13-7-8-14-27(24)36-21-25/h1-14,19,21,26,29-30H,15-18,20,33-35H2,(H,37,42)(H,38,41)/t26-,30-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide has a molecular weight of 567.69 g/mol, XLogP of 1.95, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide is sourced from PubChem (CID 59367256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).