(2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C49H65N7O17 — CID 176806541

About (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 176806541) has the molecular formula C49H65N7O17 and a molecular weight of 1024.09 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176806541
• Molecular Formula: C49H65N7O17
• Molecular Weight: 1024.09 g/mol
• Exact Mass: 1023.44
• IUPAC Name: (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(=O)NCCOCCOCCOCCC(=O)N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H65N7O17/c1-31(57)50-20-22-72-24-26-73-25-23-71-21-17-42(59)54-39(29-32-7-6-10-36(28-32)46(64)65)45(63)52-19-16-41(58)53-40(30-33-12-13-34-8-2-3-9-35(34)27-33)44(62)51-18-5-4-11-37(47(66)67)55-49(70)56-38(48(68)69)14-15-43(60)61/h2-3,6-10,12-13,27-28,37-40H,4-5,11,14-26,29-30H2,1H3,(H,50,57)(H,51,62)(H,52,63)(H,53,58)(H,54,59)(H,60,61)(H,64,65)(H,66,67)(H,68,69)(H2,55,56,70)/t37-,38-,39-,40-/m0/s1
• InChIKey: YARYVTQBHQAYOV-YKKXUYLKSA-N
• XLogP: 0.73
• TPSA: 363.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.09
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	11
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-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 176806541) is (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)NCCOCCOCCOCCC(=O)N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is YARYVTQBHQAYOV-YKKXUYLKSA-N. The full InChI is InChI=1S/C49H65N7O17/c1-31(57)50-20-22-72-24-26-73-25-23-71-21-17-42(59)54-39(29-32-7-6-10-36(28-32)46(64)65)45(63)52-19-16-41(58)53-40(30-33-12-13-34-8-2-3-9-35(34)27-33)44(62)51-18-5-4-11-37(47(66)67)55-49(70)56-38(48(68)69)14-15-43(60)61/h2-3,6-10,12-13,27-28,37-40H,4-5,11,14-26,29-30H2,1H3,(H,50,57)(H,51,62)(H,52,63)(H,53,58)(H,54,59)(H,60,61)(H,64,65)(H,66,67)(H,68,69)(H2,55,56,70)/t37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1024.09 g/mol, XLogP of 0.73, 36 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176806541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).