butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

C42H76N6O16 — CID 155259374

IUPACbutyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)OCCCC)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)OCCCC)NC(=O)[C@@H](N)CC(=O)OCCCC
InChIInChI=1S/C42H76N6O16/c1-5-9-15-61-35(49)27-31(43)39(53)47-33(29-37(51)63-17-11-7-3)41(55)45-13-19-57-21-23-59-25-26-60-24-22-58-20-14-46-42(56)34(30-38(52)64-18-12-8-4)48-40(54)32(44)28-36(50)62-16-10-6-2/h31-34H,5-30,43-44H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t31-,32-,33-,34-/m0/s1
InChIKeyAOEUONOSEXCVLR-CUPIEXAXSA-N
MW921.10 g/mol
LogP-0.16
Rot. Bonds41

About butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 155259374) has the molecular formula C42H76N6O16 and a molecular weight of 921.10 g/mol. Its IUPAC name is butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebutyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID155259374
Molecular FormulaC42H76N6O16
Molecular Weight921.10 g/mol
Exact Mass920.53
IUPAC Namebutyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)OCCCC)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)OCCCC)NC(=O)[C@@H](N)CC(=O)OCCCC
InChIInChI=1S/C42H76N6O16/c1-5-9-15-61-35(49)27-31(43)39(53)47-33(29-37(51)63-17-11-7-3)41(55)45-13-19-57-21-23-59-25-26-60-24-22-58-20-14-46-42(56)34(30-38(52)64-18-12-8-4)48-40(54)32(44)28-36(50)62-16-10-6-2/h31-34H,5-30,43-44H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t31-,32-,33-,34-/m0/s1
InChIKeyAOEUONOSEXCVLR-CUPIEXAXSA-N
XLogP-0.16
TPSA310.56 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (CID 155259374) is butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is CCCCOC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)OCCCC)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)OCCCC)NC(=O)[C@@H](N)CC(=O)OCCCC.
What is the InChIKey of butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is AOEUONOSEXCVLR-CUPIEXAXSA-N. The full InChI is InChI=1S/C42H76N6O16/c1-5-9-15-61-35(49)27-31(43)39(53)47-33(29-37(51)63-17-11-7-3)41(55)45-13-19-57-21-23-59-25-26-60-24-22-58-20-14-46-42(56)34(30-38(52)64-18-12-8-4)48-40(54)32(44)28-36(50)62-16-10-6-2/h31-34H,5-30,43-44H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t31-,32-,33-,34-/m0/s1.
What are the key properties of butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 921.10 g/mol, XLogP of -0.16, 41 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-butoxy-4-oxobutanoyl]amino]-4-butoxy-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 155259374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).