benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate

C37H49N5O8 — CID 58262426

IUPACbenzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate
SMILESCCC(=O)N1CCN(CCOCCON(Cc2ccc(-c3ccc(OC)cc3)cc2)[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)CC1
InChIInChI=1S/C37H49N5O8/c1-3-35(43)41-21-19-40(20-22-41)23-24-48-25-26-50-42(27-29-9-11-31(12-10-29)32-13-15-33(47-2)16-14-32)34(36(44)39-46)17-18-38-37(45)49-28-30-7-5-4-6-8-30/h4-16,34,46H,3,17-28H2,1-2H3,(H,38,45)(H,39,44)/t34-/m1/s1
InChIKeySHUYLKBJHMOMTM-UUWRZZSWSA-N
MW691.83 g/mol
LogP3.86
Rot. Bonds19

About benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate

benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate (PubChem CID 58262426) has the molecular formula C37H49N5O8 and a molecular weight of 691.83 g/mol. Its IUPAC name is benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate
PubChem CID58262426
Molecular FormulaC37H49N5O8
Molecular Weight691.83 g/mol
Exact Mass691.36
IUPAC Namebenzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate
SMILESCCC(=O)N1CCN(CCOCCON(Cc2ccc(-c3ccc(OC)cc3)cc2)[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)CC1
InChIInChI=1S/C37H49N5O8/c1-3-35(43)41-21-19-40(20-22-41)23-24-48-25-26-50-42(27-29-9-11-31(12-10-29)32-13-15-33(47-2)16-14-32)34(36(44)39-46)17-18-38-37(45)49-28-30-7-5-4-6-8-30/h4-16,34,46H,3,17-28H2,1-2H3,(H,38,45)(H,39,44)/t34-/m1/s1
InChIKeySHUYLKBJHMOMTM-UUWRZZSWSA-N
XLogP3.86
TPSA142.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.83
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate (CID 58262426) is benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate is CCC(=O)N1CCN(CCOCCON(Cc2ccc(-c3ccc(OC)cc3)cc2)[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)CC1.
What is the InChIKey of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate?
The InChIKey is SHUYLKBJHMOMTM-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H49N5O8/c1-3-35(43)41-21-19-40(20-22-41)23-24-48-25-26-50-42(27-29-9-11-31(12-10-29)32-13-15-33(47-2)16-14-32)34(36(44)39-46)17-18-38-37(45)49-28-30-7-5-4-6-8-30/h4-16,34,46H,3,17-28H2,1-2H3,(H,38,45)(H,39,44)/t34-/m1/s1.
What are the key properties of benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate?
benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate has a molecular weight of 691.83 g/mol, XLogP of 3.86, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]methyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 58262426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).