5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide

C44H61FN6O12 — CID 70298354

IUPAC5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide
SMILESCOCCCN1CCOc2ccc(COC3CN(C(=O)CCCCON(O)O)CC(NC(=O)CCCCON(O)O)C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C44H61FN6O12/c1-58-22-7-19-47-21-25-59-40-17-12-32(26-39(40)47)31-60-41-30-49(43(53)11-3-5-24-62-51(56)57)29-38(46-42(52)10-2-4-23-61-50(54)55)44(41)33-13-15-36(16-14-33)63-37-18-20-48(28-37)35-9-6-8-34(45)27-35/h6,8-9,12-17,26-27,37-38,41,44,54-57H,2-5,7,10-11,18-25,28-31H2,1H3,(H,46,52)
InChIKeyDFCXQDYUKZNYMR-UHFFFAOYSA-N
MW885.00 g/mol
LogP5.08
Rot. Bonds24

About 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide

5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide (PubChem CID 70298354) has the molecular formula C44H61FN6O12 and a molecular weight of 885.00 g/mol. Its IUPAC name is 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide.

Molecular Properties

Compound Name5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide
PubChem CID70298354
Molecular FormulaC44H61FN6O12
Molecular Weight885.00 g/mol
Exact Mass884.43
IUPAC Name5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide
SMILESCOCCCN1CCOc2ccc(COC3CN(C(=O)CCCCON(O)O)CC(NC(=O)CCCCON(O)O)C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C44H61FN6O12/c1-58-22-7-19-47-21-25-59-40-17-12-32(26-39(40)47)31-60-41-30-49(43(53)11-3-5-24-62-51(56)57)29-38(46-42(52)10-2-4-23-61-50(54)55)44(41)33-13-15-36(16-14-33)63-37-18-20-48(28-37)35-9-6-8-34(45)27-35/h6,8-9,12-17,26-27,37-38,41,44,54-57H,2-5,7,10-11,18-25,28-31H2,1H3,(H,46,52)
InChIKeyDFCXQDYUKZNYMR-UHFFFAOYSA-N
XLogP5.08
TPSA198.67 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide?
The IUPAC name of 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide (CID 70298354) is 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide.
What is the SMILES notation for 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide?
The canonical SMILES for 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide is COCCCN1CCOc2ccc(COC3CN(C(=O)CCCCON(O)O)CC(NC(=O)CCCCON(O)O)C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21.
What is the InChIKey of 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide?
The InChIKey is DFCXQDYUKZNYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61FN6O12/c1-58-22-7-19-47-21-25-59-40-17-12-32(26-39(40)47)31-60-41-30-49(43(53)11-3-5-24-62-51(56)57)29-38(46-42(52)10-2-4-23-61-50(54)55)44(41)33-13-15-36(16-14-33)63-37-18-20-48(28-37)35-9-6-8-34(45)27-35/h6,8-9,12-17,26-27,37-38,41,44,54-57H,2-5,7,10-11,18-25,28-31H2,1H3,(H,46,52).
What are the key properties of 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide?
5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide has a molecular weight of 885.00 g/mol, XLogP of 5.08, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxyamino)oxy-N-[1-[5-(dihydroxyamino)oxypentanoyl]-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]pentanamide is sourced from PubChem (CID 70298354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).