N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

C22H30N2O5 — CID 6608160

IUPACN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESC[C@H]1CNC(=O)[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)CC=CCCC(=O)O1
InChIInChI=1S/C22H30N2O5/c1-16-14-23-22(28)18(10-6-3-7-11-21(27)29-16)13-20(26)24-19(15-25)12-17-8-4-2-5-9-17/h2-6,8-9,16,18-19,25H,7,10-15H2,1H3,(H,23,28)(H,24,26)/t16-,18+,19+/m0/s1
InChIKeyWHDPKWXDWVGAOO-QXAKKESOSA-N
MW402.49 g/mol
LogP1.50
Rot. Bonds6

About N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 6608160) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID6608160
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC NameN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESC[C@H]1CNC(=O)[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)CC=CCCC(=O)O1
InChIInChI=1S/C22H30N2O5/c1-16-14-23-22(28)18(10-6-3-7-11-21(27)29-16)13-20(26)24-19(15-25)12-17-8-4-2-5-9-17/h2-6,8-9,16,18-19,25H,7,10-15H2,1H3,(H,23,28)(H,24,26)/t16-,18+,19+/m0/s1
InChIKeyWHDPKWXDWVGAOO-QXAKKESOSA-N
XLogP1.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.50
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

2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609185
2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4078725
2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607763
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608419
9H-fluoren-9-ylmethyl N-[(2S,6R,12S)-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608920
2-(7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 3658698
2-[(3S,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608615
N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 118882088
2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609614
2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609572
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6609175
N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide
CID 3539752

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 6608160) is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is C[C@H]1CNC(=O)[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)CC=CCCC(=O)O1.
What is the InChIKey of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is WHDPKWXDWVGAOO-QXAKKESOSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-16-14-23-22(28)18(10-6-3-7-11-21(27)29-16)13-20(26)24-19(15-25)12-17-8-4-2-5-9-17/h2-6,8-9,16,18-19,25H,7,10-15H2,1H3,(H,23,28)(H,24,26)/t16-,18+,19+/m0/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 402.49 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 6608160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).