(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane

C38H55F2N7O6 — CID 171621594

About (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane (PubChem CID 171621594) has the molecular formula C38H55F2N7O6 and a molecular weight of 743.90 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane
• PubChem CID: 171621594
• Molecular Formula: C38H55F2N7O6
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.42
• IUPAC Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane
• SMILES: CC.CCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C28H34F2N2O2.C8H15N5O4.C2H6/c1-5-6-14-32(26(34)19-33)27(28(2,3)4)25-15-21(23-16-22(29)12-13-24(23)30)18-31(25)17-20-10-8-7-9-11-20;9-2-6(15)12-3-7(16)13-4(8(11)17)1-5(10)14;1-2/h7-13,15-16,18,27,33H,5-6,14,17,19H2,1-4H3;4H,1-3,9H2,(H2,10,14)(H2,11,17)(H,12,15)(H,13,16);1-2H3/t;4-;/m.0./s1
• InChIKey: YUDWUDGBLXPDDJ-INZIHYEWSA-N
• XLogP: 3.12
• TPSA: 215.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane?

The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane (CID 171621594) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane.

What is the SMILES notation for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane?

The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane is CC.CCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane?

The InChIKey is YUDWUDGBLXPDDJ-INZIHYEWSA-N. The full InChI is InChI=1S/C28H34F2N2O2.C8H15N5O4.C2H6/c1-5-6-14-32(26(34)19-33)27(28(2,3)4)25-15-21(23-16-22(29)12-13-24(23)30)18-31(25)17-20-10-8-7-9-11-20;9-2-6(15)12-3-7(16)13-4(8(11)17)1-5(10)14;1-2/h7-13,15-16,18,27,33H,5-6,14,17,19H2,1-4H3;4H,1-3,9H2,(H2,10,14)(H2,11,17)(H,12,15)(H,13,16);1-2H3/t;4-;/m.0./s1.

What are the key properties of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane?

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane has a molecular weight of 743.90 g/mol, XLogP of 3.12, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanediamide;N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-N-butyl-2-hydroxyacetamide;ethane is sourced from PubChem (CID 171621594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).