(2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide

C51H70N8O13 — CID 59758216

About (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide

(2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide (PubChem CID 59758216) has the molecular formula C51H70N8O13 and a molecular weight of 1003.16 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide
• PubChem CID: 59758216
• Molecular Formula: C51H70N8O13
• Molecular Weight: 1003.16 g/mol
• Exact Mass: 1002.51
• IUPAC Name: (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)C[C@@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)CCC(N)=O
• InChI: InChI=1S/C51H70N8O13/c1-33(60)54-25-9-7-13-40(58-51(71)41(56-34(2)61)19-21-45(52)65)44(64)29-37(43(63)30-38(42(62)20-22-46(53)66)28-36-10-4-3-5-11-36)12-6-8-26-55-47(67)31-72-32-48(68)57-39-17-14-35(15-18-39)16-23-49(69)59-27-24-50(59)70/h3-5,10-11,14-15,17-18,37-38,40-41H,6-9,12-13,16,19-32H2,1-2H3,(H2,52,65)(H2,53,66)(H,54,60)(H,55,67)(H,56,61)(H,57,68)(H,58,71)/t37-,38-,40+,41+/m1/s1
• InChIKey: SKSQJXXSYXBPQJ-ZAGYQXHLSA-N
• XLogP: 1.41
• TPSA: 329.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.16
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide (CID 59758216) is (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)C[C@@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)CCC(N)=O.

What is the InChIKey of (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide?

The InChIKey is SKSQJXXSYXBPQJ-ZAGYQXHLSA-N. The full InChI is InChI=1S/C51H70N8O13/c1-33(60)54-25-9-7-13-40(58-51(71)41(56-34(2)61)19-21-45(52)65)44(64)29-37(43(63)30-38(42(62)20-22-46(53)66)28-36-10-4-3-5-11-36)12-6-8-26-55-47(67)31-72-32-48(68)57-39-17-14-35(15-18-39)16-23-49(69)59-27-24-50(59)70/h3-5,10-11,14-15,17-18,37-38,40-41H,6-9,12-13,16,19-32H2,1-2H3,(H2,52,65)(H2,53,66)(H,54,60)(H,55,67)(H,56,61)(H,57,68)(H,58,71)/t37-,38-,40+,41+/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide?

(2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide has a molecular weight of 1003.16 g/mol, XLogP of 1.41, 36 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(5S,8R,11R)-1-acetamido-15-amino-11-benzyl-6,9,12,15-tetraoxo-8-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]pentadecan-5-yl]pentanediamide is sourced from PubChem (CID 59758216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).