(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide

C28H42N6O4 — CID 46830885

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide (PubChem CID 46830885) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
• PubChem CID: 46830885
• Molecular Formula: C28H42N6O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.33
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
• SMILES: CC(C)Oc1cccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)c1
• InChI: InChI=1S/C28H42N6O4/c1-20(2)38-23-10-6-9-22(17-23)19-32-28(37)25(12-11-21-7-4-3-5-8-21)33-27(36)24(31)18-26(35)34(15-13-29)16-14-30/h3-10,17,20,24-25H,11-16,18-19,29-31H2,1-2H3,(H,32,37)(H,33,36)/t24-,25-/m0/s1
• InChIKey: NOEWAWJNGUAQQC-DQEYMECFSA-N
• XLogP: 0.67
• TPSA: 165.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	0.67
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-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide (CID 46830885) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide is CC(C)Oc1cccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)c1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide?

The InChIKey is NOEWAWJNGUAQQC-DQEYMECFSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-20(2)38-23-10-6-9-22(17-23)19-32-28(37)25(12-11-21-7-4-3-5-8-21)33-27(36)24(31)18-26(35)34(15-13-29)16-14-30/h3-10,17,20,24-25H,11-16,18-19,29-31H2,1-2H3,(H,32,37)(H,33,36)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide has a molecular weight of 526.68 g/mol, XLogP of 0.67, 16 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-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide is sourced from PubChem (CID 46830885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).