(2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid

C45H66N6O14 — CID 176714977

About (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid

(2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid (PubChem CID 176714977) has the molecular formula C45H66N6O14 and a molecular weight of 915.05 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
• PubChem CID: 176714977
• Molecular Formula: C45H66N6O14
• Molecular Weight: 915.05 g/mol
• Exact Mass: 914.46
• IUPAC Name: (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
• SMILES: CC(=O)NCCOCCOCCOCCC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)CC1
• InChI: InChI=1S/C45H66N6O14/c1-30(52)46-20-22-64-24-26-65-25-23-63-21-18-39(53)48-29-31-12-16-34(17-13-31)41(56)49-38(28-32-14-15-33-7-2-3-8-35(33)27-32)42(57)47-19-5-4-9-36(43(58)59)50-45(62)51-37(44(60)61)10-6-11-40(54)55/h2-3,7-8,14-15,27,31,34,36-38H,4-6,9-13,16-26,28-29H2,1H3,(H,46,52)(H,47,57)(H,48,53)(H,49,56)(H,54,55)(H,58,59)(H,60,61)(H2,50,51,62)/t31?,34?,36-,37-,38-/m0/s1
• InChIKey: NHLZYLFDWCGEIB-HXSJHMTLSA-N
• XLogP: 2.11
• TPSA: 297.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.05
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid (CID 176714977) is (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid is CC(=O)NCCOCCOCCOCCC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

The InChIKey is NHLZYLFDWCGEIB-HXSJHMTLSA-N. The full InChI is InChI=1S/C45H66N6O14/c1-30(52)46-20-22-64-24-26-65-25-23-63-21-18-39(53)48-29-31-12-16-34(17-13-31)41(56)49-38(28-32-14-15-33-7-2-3-8-35(33)27-32)42(57)47-19-5-4-9-36(43(58)59)50-45(62)51-37(44(60)61)10-6-11-40(54)55/h2-3,7-8,14-15,27,31,34,36-38H,4-6,9-13,16-26,28-29H2,1H3,(H,46,52)(H,47,57)(H,48,53)(H,49,56)(H,54,55)(H,58,59)(H,60,61)(H2,50,51,62)/t31?,34?,36-,37-,38-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

(2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid has a molecular weight of 915.05 g/mol, XLogP of 2.11, 32 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid is sourced from PubChem (CID 176714977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).