benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

C46H46N6O6 — CID 101134734

IUPACbenzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
SMILES[N-]=[N+]=NCCC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C46H46N6O6/c47-52-48-28-16-21-35-30-41(58-44(35)55)39(29-33-17-6-1-7-18-33)49-43(54)40(50-45(56)57-32-34-19-8-2-9-20-34)31-42(53)51-46(36-22-10-3-11-23-36,37-24-12-4-13-25-37)38-26-14-5-15-27-38/h1-15,17-20,22-27,35,39-41H,16,21,28-32H2,(H,49,54)(H,50,56)(H,51,53)/t35-,39+,40+,41+/m1/s1
InChIKeyRUPVMHQWIZMKRO-ROMCXMQBSA-N
MW778.91 g/mol
LogP7.53
Rot. Bonds18

About benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (PubChem CID 101134734) has the molecular formula C46H46N6O6 and a molecular weight of 778.91 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
PubChem CID101134734
Molecular FormulaC46H46N6O6
Molecular Weight778.91 g/mol
Exact Mass778.35
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
SMILES[N-]=[N+]=NCCC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C46H46N6O6/c47-52-48-28-16-21-35-30-41(58-44(35)55)39(29-33-17-6-1-7-18-33)49-43(54)40(50-45(56)57-32-34-19-8-2-9-20-34)31-42(53)51-46(36-22-10-3-11-23-36,37-24-12-4-13-25-37)38-26-14-5-15-27-38/h1-15,17-20,22-27,35,39-41H,16,21,28-32H2,(H,49,54)(H,50,56)(H,51,53)/t35-,39+,40+,41+/m1/s1
InChIKeyRUPVMHQWIZMKRO-ROMCXMQBSA-N
XLogP7.53
TPSA171.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (CID 101134734) is benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is [N-]=[N+]=NCCC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCc2ccccc2)OC1=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The InChIKey is RUPVMHQWIZMKRO-ROMCXMQBSA-N. The full InChI is InChI=1S/C46H46N6O6/c47-52-48-28-16-21-35-30-41(58-44(35)55)39(29-33-17-6-1-7-18-33)49-43(54)40(50-45(56)57-32-34-19-8-2-9-20-34)31-42(53)51-46(36-22-10-3-11-23-36,37-24-12-4-13-25-37)38-26-14-5-15-27-38/h1-15,17-20,22-27,35,39-41H,16,21,28-32H2,(H,49,54)(H,50,56)(H,51,53)/t35-,39+,40+,41+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate has a molecular weight of 778.91 g/mol, XLogP of 7.53, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is sourced from PubChem (CID 101134734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).