[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

C45H71N5O10 — CID 163104348

IUPAC[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCCCC=CC(=O)N(O)CCCCC(NC(=O)C1N=C(c2ccccc2O)OC1C)C(=O)OC(CC)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C45H71N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-29-39(52)49(57)30-23-22-27-36(47-42(54)40-33(4)59-43(48-40)34-25-19-20-28-37(34)51)45(56)60-38(6-2)32(3)41(53)46-35-26-21-24-31-50(58)44(35)55/h18-20,25,28-29,32-33,35-36,38,40,51,57-58H,5-17,21-24,26-27,30-31H2,1-4H3,(H,46,53)(H,47,54)
InChIKeyHWPGTWGCGXNKHI-UHFFFAOYSA-N
MW842.09 g/mol
LogP6.90
Rot. Bonds27

About [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate (PubChem CID 163104348) has the molecular formula C45H71N5O10 and a molecular weight of 842.09 g/mol. Its IUPAC name is [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Name[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
PubChem CID163104348
Molecular FormulaC45H71N5O10
Molecular Weight842.09 g/mol
Exact Mass841.52
IUPAC Name[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCCCC=CC(=O)N(O)CCCCC(NC(=O)C1N=C(c2ccccc2O)OC1C)C(=O)OC(CC)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C45H71N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-29-39(52)49(57)30-23-22-27-36(47-42(54)40-33(4)59-43(48-40)34-25-19-20-28-37(34)51)45(56)60-38(6-2)32(3)41(53)46-35-26-21-24-31-50(58)44(35)55/h18-20,25,28-29,32-33,35-36,38,40,51,57-58H,5-17,21-24,26-27,30-31H2,1-4H3,(H,46,53)(H,47,54)
InChIKeyHWPGTWGCGXNKHI-UHFFFAOYSA-N
XLogP6.90
TPSA207.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.09
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
The IUPAC name of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate (CID 163104348) is [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate is CCCCCCCCCCCCCC=CC(=O)N(O)CCCCC(NC(=O)C1N=C(c2ccccc2O)OC1C)C(=O)OC(CC)C(C)C(=O)NC1CCCCN(O)C1=O.
What is the InChIKey of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
The InChIKey is HWPGTWGCGXNKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-29-39(52)49(57)30-23-22-27-36(47-42(54)40-33(4)59-43(48-40)34-25-19-20-28-37(34)51)45(56)60-38(6-2)32(3)41(53)46-35-26-21-24-31-50(58)44(35)55/h18-20,25,28-29,32-33,35-36,38,40,51,57-58H,5-17,21-24,26-27,30-31H2,1-4H3,(H,46,53)(H,47,54).
What are the key properties of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate has a molecular weight of 842.09 g/mol, XLogP of 6.90, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 163104348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).