benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C37H43N3O8 — CID 6608353

IUPACbenzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
SMILESCOC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C37H43N3O8/c1-46-25-32-34(28-17-9-4-10-18-28)48-36(44)31(40-37(45)47-24-27-15-7-3-8-16-27)20-12-11-19-29(35(43)39-32)22-33(42)38-30(23-41)21-26-13-5-2-6-14-26/h2-18,29-32,34,41H,19-25H2,1H3,(H,38,42)(H,39,43)(H,40,45)/t29-,30+,31-,32+,34+/m1/s1
InChIKeyVYKIEIBMPQDYRA-HXFXIHAOSA-N
MW657.76 g/mol
LogP3.77
Rot. Bonds12

About benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6608353) has the molecular formula C37H43N3O8 and a molecular weight of 657.76 g/mol. Its IUPAC name is benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
PubChem CID6608353
Molecular FormulaC37H43N3O8
Molecular Weight657.76 g/mol
Exact Mass657.31
IUPAC Namebenzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
SMILESCOC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C37H43N3O8/c1-46-25-32-34(28-17-9-4-10-18-28)48-36(44)31(40-37(45)47-24-27-15-7-3-8-16-27)20-12-11-19-29(35(43)39-32)22-33(42)38-30(23-41)21-26-13-5-2-6-14-26/h2-18,29-32,34,41H,19-25H2,1H3,(H,38,42)(H,39,43)(H,40,45)/t29-,30+,31-,32+,34+/m1/s1
InChIKeyVYKIEIBMPQDYRA-HXFXIHAOSA-N
XLogP3.77
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.76
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6608345
2-[11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 5066357
2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609065
benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6608373
benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate
CID 4186734
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
benzyl N-[(3S,6R,11R)-3-tert-butyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6607712
benzyl N-[(3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6608337
9H-fluoren-9-ylmethyl N-[(3R,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6609156
benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6607663
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607816
2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608470

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6608353) is benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is COC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O[C@H]1c1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?
The InChIKey is VYKIEIBMPQDYRA-HXFXIHAOSA-N. The full InChI is InChI=1S/C37H43N3O8/c1-46-25-32-34(28-17-9-4-10-18-28)48-36(44)31(40-37(45)47-24-27-15-7-3-8-16-27)20-12-11-19-29(35(43)39-32)22-33(42)38-30(23-41)21-26-13-5-2-6-14-26/h2-18,29-32,34,41H,19-25H2,1H3,(H,38,42)(H,39,43)(H,40,45)/t29-,30+,31-,32+,34+/m1/s1.
What are the key properties of benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?
benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 657.76 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6608353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).