3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid

C50H69N7O15 — CID 176714975

About 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid

3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 176714975) has the molecular formula C50H69N7O15 and a molecular weight of 1008.14 g/mol. Its IUPAC name is 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid
• PubChem CID: 176714975
• Molecular Formula: C50H69N7O15
• Molecular Weight: 1008.14 g/mol
• Exact Mass: 1007.49
• IUPAC Name: 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid
• SMILES: CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCNC(=O)[C@H](Cc1cccc(C(=O)O)c1)NC(=O)CCOCCOCCOCCNC(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C50H69N7O15/c1-3-10-39(48(65)66)56-50(69)57-40(49(67)68)15-6-7-20-52-45(61)42(32-35-17-18-36-12-4-5-13-37(36)29-35)54-43(59)16-9-21-53-46(62)41(31-34-11-8-14-38(30-34)47(63)64)55-44(60)19-23-70-25-27-72-28-26-71-24-22-51-33(2)58/h4-5,8,11-14,17-18,29-30,39-42H,3,6-7,9-10,15-16,19-28,31-32H2,1-2H3,(H,51,58)(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H,63,64)(H,65,66)(H,67,68)(H2,56,57,69)/t39-,40-,41-,42-/m0/s1
• InChIKey: ORDHUULDGFLZJW-IWWWZYECSA-N
• XLogP: 2.06
• TPSA: 326.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.14
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid?

The IUPAC name of 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid (CID 176714975) is 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid.

What is the SMILES notation for 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid?

The canonical SMILES for 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid is CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCNC(=O)[C@H](Cc1cccc(C(=O)O)c1)NC(=O)CCOCCOCCOCCNC(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid?

The InChIKey is ORDHUULDGFLZJW-IWWWZYECSA-N. The full InChI is InChI=1S/C50H69N7O15/c1-3-10-39(48(65)66)56-50(69)57-40(49(67)68)15-6-7-20-52-45(61)42(32-35-17-18-36-12-4-5-13-37(36)29-35)54-43(59)16-9-21-53-46(62)41(31-34-11-8-14-38(30-34)47(63)64)55-44(60)19-23-70-25-27-72-28-26-71-24-22-51-33(2)58/h4-5,8,11-14,17-18,29-30,39-42H,3,6-7,9-10,15-16,19-28,31-32H2,1-2H3,(H,51,58)(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H,63,64)(H,65,66)(H,67,68)(H2,56,57,69)/t39-,40-,41-,42-/m0/s1.

What are the key properties of 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid?

3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 1008.14 g/mol, XLogP of 2.06, 36 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 176714975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).