benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C31H46N2O8 — CID 134170320

IUPACbenzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOCCOCCOCCOCCOCCO[C@H]1CCN(C[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H46N2O8/c1-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-29-12-13-33(24-29)25-30(28-10-6-3-7-11-28)32-31(34)41-26-27-8-4-2-5-9-27/h2-11,29-30H,12-26H2,1H3,(H,32,34)/t29-,30+/m0/s1
InChIKeyIADMSZSBZQXHFJ-XZWHSSHBSA-N
MW574.72 g/mol
LogP3.46
Rot. Bonds22

About benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate

benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 134170320) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate
PubChem CID134170320
Molecular FormulaC31H46N2O8
Molecular Weight574.72 g/mol
Exact Mass574.33
IUPAC Namebenzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOCCOCCOCCOCCOCCO[C@H]1CCN(C[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H46N2O8/c1-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-29-12-13-33(24-29)25-30(28-10-6-3-7-11-28)32-31(34)41-26-27-8-4-2-5-9-27/h2-11,29-30H,12-26H2,1H3,(H,32,34)/t29-,30+/m0/s1
InChIKeyIADMSZSBZQXHFJ-XZWHSSHBSA-N
XLogP3.46
TPSA96.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-methyl-1-phenylethanamine
CID 135374431
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
benzyl N-[(2R)-9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-oxononan-2-yl]carbamate
CID 158392584
hydroxy-oxo-[3-phenyl-3-(phenylmethoxycarbonylamino)propoxy]phosphanium
CID 172826308
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
2-amino-3-methoxy-N-(1-phenyl-2-phenylmethoxyethyl)propanamide;hydrochloride
CID 120990600

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 134170320) is benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COCCOCCOCCOCCOCCO[C@H]1CCN(C[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)C1.
What is the InChIKey of benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is IADMSZSBZQXHFJ-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H46N2O8/c1-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-29-12-13-33(24-29)25-30(28-10-6-3-7-11-28)32-31(34)41-26-27-8-4-2-5-9-27/h2-11,29-30H,12-26H2,1H3,(H,32,34)/t29-,30+/m0/s1.
What are the key properties of benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 574.72 g/mol, XLogP of 3.46, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 134170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).