N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide

C23H42N4O5 — CID 11316984

IUPACN-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C23H42N4O5/c1-19(29)24-15-12-10-14-21-23(31)25-16-11-8-6-4-2-3-5-7-9-13-20(22(30)26-21)17-27(32)18-28/h18,20-21,32H,2-17H2,1H3,(H,24,29)(H,25,31)(H,26,30)/t20-,21+/m1/s1
InChIKeyAQZOHAIBGCCYND-RTWAWAEBSA-N
MW454.61 g/mol
LogP2.27
Rot. Bonds8

About N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide

N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide (PubChem CID 11316984) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide
PubChem CID11316984
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC NameN-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C23H42N4O5/c1-19(29)24-15-12-10-14-21-23(31)25-16-11-8-6-4-2-3-5-7-9-13-20(22(30)26-21)17-27(32)18-28/h18,20-21,32H,2-17H2,1H3,(H,24,29)(H,25,31)(H,26,30)/t20-,21+/m1/s1
InChIKeyAQZOHAIBGCCYND-RTWAWAEBSA-N
XLogP2.27
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.27
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,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide?
The IUPAC name of N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide (CID 11316984) is N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide?
The canonical SMILES for N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide is CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O.
What is the InChIKey of N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide?
The InChIKey is AQZOHAIBGCCYND-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H42N4O5/c1-19(29)24-15-12-10-14-21-23(31)25-16-11-8-6-4-2-3-5-7-9-13-20(22(30)26-21)17-27(32)18-28/h18,20-21,32H,2-17H2,1H3,(H,24,29)(H,25,31)(H,26,30)/t20-,21+/m1/s1.
What are the key properties of N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide?
N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide has a molecular weight of 454.61 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide is sourced from PubChem (CID 11316984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).