(2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid

C37H68N4O12 — CID 156566622

About (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid

(2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid (PubChem CID 156566622) has the molecular formula C37H68N4O12 and a molecular weight of 760.97 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid
• PubChem CID: 156566622
• Molecular Formula: C37H68N4O12
• Molecular Weight: 760.97 g/mol
• Exact Mass: 760.48
• IUPAC Name: (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid
• SMILES: CC(C)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(C)(C)C)C(=O)OCC(C)(C)N[C@@H](CCC(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H68N4O12/c1-26(2)29(42)23-51-21-19-50-18-16-39-32(45)24-52-22-20-49-17-15-38-31(44)14-12-28(40-36(6,7)8)34(48)53-25-37(9,10)41-27(33(46)47)11-13-30(43)35(3,4)5/h26-28,40-41H,11-25H2,1-10H3,(H,38,44)(H,39,45)(H,46,47)/t27-,28-/m0/s1
• InChIKey: WVYMZXCQMRQJJY-NSOVKSMOSA-N
• XLogP: 1.81
• TPSA: 216.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.97
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
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-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid?

The IUPAC name of (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid (CID 156566622) is (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid.

What is the SMILES notation for (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid?

The canonical SMILES for (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid is CC(C)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(C)(C)C)C(=O)OCC(C)(C)N[C@@H](CCC(=O)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid?

The InChIKey is WVYMZXCQMRQJJY-NSOVKSMOSA-N. The full InChI is InChI=1S/C37H68N4O12/c1-26(2)29(42)23-51-21-19-50-18-16-39-32(45)24-52-22-20-49-17-15-38-31(44)14-12-28(40-36(6,7)8)34(48)53-25-37(9,10)41-27(33(46)47)11-13-30(43)35(3,4)5/h26-28,40-41H,11-25H2,1-10H3,(H,38,44)(H,39,45)(H,46,47)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid?

(2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid has a molecular weight of 760.97 g/mol, XLogP of 1.81, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[(2S)-2-(tert-butylamino)-5-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]oxy-2-methylpropan-2-yl]amino]-6,6-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 156566622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).