(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide

C55H81N5O14 — CID 170144730

About (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide

(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide (PubChem CID 170144730) has the molecular formula C55H81N5O14 and a molecular weight of 1036.27 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
• PubChem CID: 170144730
• Molecular Formula: C55H81N5O14
• Molecular Weight: 1036.27 g/mol
• Exact Mass: 1035.58
• IUPAC Name: (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
• SMILES: COc1ccc(C(NCCCC[C@H](NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)NC2=CC=C(CO)CC2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C55H81N5O14/c1-65-50-21-17-48(18-22-50)55(46-10-4-2-5-11-46,47-12-6-3-7-13-47)58-24-9-8-14-51(54(64)59-49-19-15-45(42-61)16-20-49)60-53(63)44-74-43-52(62)57-25-27-67-29-31-69-33-35-71-37-39-73-41-40-72-38-36-70-34-32-68-30-28-66-26-23-56/h2-7,10-13,15,17-19,21-22,51,58,61H,8-9,14,16,20,23-44,56H2,1H3,(H,57,62)(H,59,64)(H,60,63)/t51-/m0/s1
• InChIKey: NTPPDRNLXQQXHQ-XHIZWQFQSA-N
• XLogP: 3.17
• TPSA: 237.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.27
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

The IUPAC name of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide (CID 170144730) is (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide.

What is the SMILES notation for (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

The canonical SMILES for (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide is COc1ccc(C(NCCCC[C@H](NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)NC2=CC=C(CO)CC2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

The InChIKey is NTPPDRNLXQQXHQ-XHIZWQFQSA-N. The full InChI is InChI=1S/C55H81N5O14/c1-65-50-21-17-48(18-22-50)55(46-10-4-2-5-11-46,47-12-6-3-7-13-47)58-24-9-8-14-51(54(64)59-49-19-15-45(42-61)16-20-49)60-53(63)44-74-43-52(62)57-25-27-67-29-31-69-33-35-71-37-39-73-41-40-72-38-36-70-34-32-68-30-28-66-26-23-56/h2-7,10-13,15,17-19,21-22,51,58,61H,8-9,14,16,20,23-44,56H2,1H3,(H,57,62)(H,59,64)(H,60,63)/t51-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide has a molecular weight of 1036.27 g/mol, XLogP of 3.17, 44 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide is sourced from PubChem (CID 170144730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).