2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

C21H36N2O5 — CID 6609231

IUPAC2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)C[C@H]1CC=CCCCCC(=O)OC[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C21H36N2O5/c1-15(13-24)22-18(25)12-16-10-8-6-5-7-9-11-19(26)28-14-17(21(2,3)4)23-20(16)27/h6,8,15-17,24H,5,7,9-14H2,1-4H3,(H,22,25)(H,23,27)/t15-,16+,17+/m0/s1
InChIKeyIKRGPQLOVZGSJD-GVDBMIGSSA-N
MW396.53 g/mol
LogP2.08
Rot. Bonds4

About 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6609231) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
PubChem CID6609231
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)C[C@H]1CC=CCCCCC(=O)OC[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C21H36N2O5/c1-15(13-24)22-18(25)12-16-10-8-6-5-7-9-11-19(26)28-14-17(21(2,3)4)23-20(16)27/h6,8,15-17,24H,5,7,9-14H2,1-4H3,(H,22,25)(H,23,27)/t15-,16+,17+/m0/s1
InChIKeyIKRGPQLOVZGSJD-GVDBMIGSSA-N
XLogP2.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-[(2S)-2-[[(2R)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-prop-2-enylbutanedioate
CID 44201554
tert-butyl 2-[(3R,6R,8Z,11R)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201889
4-O-tert-butyl 1-O-[(2R)-2-[[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-prop-2-enylbutanedioate
CID 44201488
tert-butyl 2-[(6S,8Z,11S)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201640
tert-butyl 2-[(3R,6S,8Z,11R)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201745
2-[(3S,6R,8Z)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201771
4-O-tert-butyl 1-O-[(2S)-2-[[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-prop-2-enylbutanedioate
CID 44201849
tert-butyl 2-[(3R,6S,8Z,11S)-3-tert-butyl-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201652
tert-butyl 2-[(3S,6R,8Z,11R)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201713
2-[(3S,6R,8E)-3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201768
4-O-tert-butyl 1-O-[(2S)-2-[[(2R)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-prop-2-enylbutanedioate
CID 44201837
tert-butyl 2-[(3R,6R,8Z,11S)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201861

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 6609231) is 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is C[C@@H](CO)NC(=O)C[C@H]1CC=CCCCCC(=O)OC[C@H](C(C)(C)C)NC1=O.
What is the InChIKey of 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is IKRGPQLOVZGSJD-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-15(13-24)22-18(25)12-16-10-8-6-5-7-9-11-19(26)28-14-17(21(2,3)4)23-20(16)27/h6,8,15-17,24H,5,7,9-14H2,1-4H3,(H,22,25)(H,23,27)/t15-,16+,17+/m0/s1.
What are the key properties of 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 396.53 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6609231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).