tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate

C53H80N8O17 — CID 154642441

IUPACtert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCOC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2cccc(OCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C53H80N8O17/c1-6-75-50(69)37-77-41-21-19-39(20-22-41)33-43(52(71)78-53(3,4)5)58-46(65)35-57-51(70)40-17-16-18-42(34-40)76-36-47(66)56-29-12-9-15-32-61(74)49(68)26-24-45(64)55-28-11-8-14-31-60(73)48(67)25-23-44(63)54-27-10-7-13-30-59(72)38(2)62/h16-22,34,43,72-74H,6-15,23-33,35-37H2,1-5H3,(H,54,63)(H,55,64)(H,56,66)(H,57,70)(H,58,65)/t43-/m0/s1
InChIKeyQPPRLDXMFSYOCE-QLKFWGTOSA-N
MW1101.26 g/mol
LogP2.90
Rot. Bonds38

About tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate

tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate (PubChem CID 154642441) has the molecular formula C53H80N8O17 and a molecular weight of 1101.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
PubChem CID154642441
Molecular FormulaC53H80N8O17
Molecular Weight1101.26 g/mol
Exact Mass1100.56
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCOC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2cccc(OCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C53H80N8O17/c1-6-75-50(69)37-77-41-21-19-39(20-22-41)33-43(52(71)78-53(3,4)5)58-46(65)35-57-51(70)40-17-16-18-42(34-40)76-36-47(66)56-29-12-9-15-32-61(74)49(68)26-24-45(64)55-28-11-8-14-31-60(73)48(67)25-23-44(63)54-27-10-7-13-30-59(72)38(2)62/h16-22,34,43,72-74H,6-15,23-33,35-37H2,1-5H3,(H,54,63)(H,55,64)(H,56,66)(H,57,70)(H,58,65)/t43-/m0/s1
InChIKeyQPPRLDXMFSYOCE-QLKFWGTOSA-N
XLogP2.90
TPSA338.18 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.26
LogP ≤ 52.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate (CID 154642441) is tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate is CCOC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2cccc(OCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The InChIKey is QPPRLDXMFSYOCE-QLKFWGTOSA-N. The full InChI is InChI=1S/C53H80N8O17/c1-6-75-50(69)37-77-41-21-19-39(20-22-41)33-43(52(71)78-53(3,4)5)58-46(65)35-57-51(70)40-17-16-18-42(34-40)76-36-47(66)56-29-12-9-15-32-61(74)49(68)26-24-45(64)55-28-11-8-14-31-60(73)48(67)25-23-44(63)54-27-10-7-13-30-59(72)38(2)62/h16-22,34,43,72-74H,6-15,23-33,35-37H2,1-5H3,(H,54,63)(H,55,64)(H,56,66)(H,57,70)(H,58,65)/t43-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate has a molecular weight of 1101.26 g/mol, XLogP of 2.90, 38 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate is sourced from PubChem (CID 154642441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).