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

C47H48N4O9 — CID 6608337

IUPACbenzyl 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
SMILESO=C(C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@@H](C(=O)Nc2ccc3ccccc3c2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C47H48N4O9/c52-28-39(25-32-19-23-40(24-20-32)58-29-33-11-3-1-4-12-33)48-43(53)27-37-17-9-10-18-41(51-47(57)60-30-34-13-5-2-6-14-34)46(56)59-31-42(50-44(37)54)45(55)49-38-22-21-35-15-7-8-16-36(35)26-38/h1-16,19-24,26,37,39,41-42,52H,17-18,25,27-31H2,(H,48,53)(H,49,55)(H,50,54)(H,51,57)/t37-,39+,41-,42+/m1/s1
InChIKeyPECNIYTVMBEOFM-LRVDXUIYSA-N
MW812.92 g/mol
LogP5.76
Rot. Bonds14

About 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

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 (PubChem CID 6608337) has the molecular formula C47H48N4O9 and a molecular weight of 812.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID6608337
Molecular FormulaC47H48N4O9
Molecular Weight812.92 g/mol
Exact Mass812.34
IUPAC Namebenzyl 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
SMILESO=C(C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@@H](C(=O)Nc2ccc3ccccc3c2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C47H48N4O9/c52-28-39(25-32-19-23-40(24-20-32)58-29-33-11-3-1-4-12-33)48-43(53)27-37-17-9-10-18-41(51-47(57)60-30-34-13-5-2-6-14-34)46(56)59-31-42(50-44(37)54)45(55)49-38-22-21-35-15-7-8-16-36(35)26-38/h1-16,19-24,26,37,39,41-42,52H,17-18,25,27-31H2,(H,48,53)(H,49,55)(H,50,54)(H,51,57)/t37-,39+,41-,42+/m1/s1
InChIKeyPECNIYTVMBEOFM-LRVDXUIYSA-N
XLogP5.76
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-6-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608865
9H-fluoren-9-ylmethyl N-[6-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 4129325
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
2-[(3S,6R,13R)-3,13-dibenzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609421
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
benzyl 12-benzyl-6-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
CID 4204701
2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 4559385
2-(5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 4279721
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
2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609427
9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 4672972
benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6607874

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@@H](C(=O)Nc2ccc3ccccc3c2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is PECNIYTVMBEOFM-LRVDXUIYSA-N. The full InChI is InChI=1S/C47H48N4O9/c52-28-39(25-32-19-23-40(24-20-32)58-29-33-11-3-1-4-12-33)48-43(53)27-37-17-9-10-18-41(51-47(57)60-30-34-13-5-2-6-14-34)46(56)59-31-42(50-44(37)54)45(55)49-38-22-21-35-15-7-8-16-36(35)26-38/h1-16,19-24,26,37,39,41-42,52H,17-18,25,27-31H2,(H,48,53)(H,49,55)(H,50,54)(H,51,57)/t37-,39+,41-,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 812.92 g/mol, XLogP of 5.76, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6608337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).