N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide

C21H38N4O5 — CID 11154542

IUPACN-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIInChI=1S/C21H38N4O5/c1-17(27)22-13-10-8-12-19-21(29)23-14-9-6-4-2-3-5-7-11-18(20(28)24-19)15-25(30)16-26/h16,18-19,30H,2-15H2,1H3,(H,22,27)(H,23,29)(H,24,28)/t18-,19+/m1/s1
InChIKeyNKJYIBRDRYQXFN-MOPGFXCFSA-N
MW426.56 g/mol
LogP1.49
Rot. Bonds8

About N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide

N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide (PubChem CID 11154542) has the molecular formula C21H38N4O5 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide
PubChem CID11154542
Molecular FormulaC21H38N4O5
Molecular Weight426.56 g/mol
Exact Mass426.28
IUPAC NameN-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIInChI=1S/C21H38N4O5/c1-17(27)22-13-10-8-12-19-21(29)23-14-9-6-4-2-3-5-7-11-18(20(28)24-19)15-25(30)16-26/h16,18-19,30H,2-15H2,1H3,(H,22,27)(H,23,29)(H,24,28)/t18-,19+/m1/s1
InChIKeyNKJYIBRDRYQXFN-MOPGFXCFSA-N
XLogP1.49
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide?
The IUPAC name of N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide (CID 11154542) is N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide?
The canonical SMILES for N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide is CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O.
What is the InChIKey of N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide?
The InChIKey is NKJYIBRDRYQXFN-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H38N4O5/c1-17(27)22-13-10-8-12-19-21(29)23-14-9-6-4-2-3-5-7-11-18(20(28)24-19)15-25(30)16-26/h16,18-19,30H,2-15H2,1H3,(H,22,27)(H,23,29)(H,24,28)/t18-,19+/m1/s1.
What are the key properties of N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide?
N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide has a molecular weight of 426.56 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,14R)-14-[[formyl(hydroxy)amino]methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide is sourced from PubChem (CID 11154542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).