N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

C35H46N2O5 — CID 6607983

IUPACN-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C1N[C@@H](CC2CCCCC2)COC(=O)[C@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C35H46N2O5/c38-21-20-37(25-29-16-8-3-9-17-29)33(39)24-30-18-10-11-19-31(22-27-12-4-1-5-13-27)35(41)42-26-32(36-34(30)40)23-28-14-6-2-7-15-28/h1,3-5,8-13,16-17,28,30-32,38H,2,6-7,14-15,18-26H2,(H,36,40)/t30-,31+,32+/m1/s1
InChIKeyJUIHMDMKNHDTFT-RTOKGZNSSA-N
MW574.76 g/mol
LogP5.22
Rot. Bonds10

About N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 6607983) has the molecular formula C35H46N2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID6607983
Molecular FormulaC35H46N2O5
Molecular Weight574.76 g/mol
Exact Mass574.34
IUPAC NameN-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C1N[C@@H](CC2CCCCC2)COC(=O)[C@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C35H46N2O5/c38-21-20-37(25-29-16-8-3-9-17-29)33(39)24-30-18-10-11-19-31(22-27-12-4-1-5-13-27)35(41)42-26-32(36-34(30)40)23-28-14-6-2-7-15-28/h1,3-5,8-13,16-17,28,30-32,38H,2,6-7,14-15,18-26H2,(H,36,40)/t30-,31+,32+/m1/s1
InChIKeyJUIHMDMKNHDTFT-RTOKGZNSSA-N
XLogP5.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (CID 6607983) is N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is O=C1N[C@@H](CC2CCCCC2)COC(=O)[C@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is JUIHMDMKNHDTFT-RTOKGZNSSA-N. The full InChI is InChI=1S/C35H46N2O5/c38-21-20-37(25-29-16-8-3-9-17-29)33(39)24-30-18-10-11-19-31(22-27-12-4-1-5-13-27)35(41)42-26-32(36-34(30)40)23-28-14-6-2-7-15-28/h1,3-5,8-13,16-17,28,30-32,38H,2,6-7,14-15,18-26H2,(H,36,40)/t30-,31+,32+/m1/s1.
What are the key properties of N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 574.76 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,6R,11S)-11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 6607983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).