benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate

C37H42N4O7S — CID 67766431

IUPACbenzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCC1CCCN1C(=O)C(COCc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C37H42N4O7S/c42-35(18-9-21-38-37(44)48-26-29-13-5-2-6-14-29)39-24-32-17-10-22-41(32)36(43)34(27-47-25-28-11-3-1-4-12-28)40-49(45,46)33-20-19-30-15-7-8-16-31(30)23-33/h1-8,11-16,19-20,23,32,34,40H,9-10,17-18,21-22,24-27H2,(H,38,44)(H,39,42)
InChIKeyCXPDEUPRKRBBRW-UHFFFAOYSA-N
MW686.83 g/mol
LogP4.52
Rot. Bonds16

About benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate

benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate (PubChem CID 67766431) has the molecular formula C37H42N4O7S and a molecular weight of 686.83 g/mol. Its IUPAC name is benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate
PubChem CID67766431
Molecular FormulaC37H42N4O7S
Molecular Weight686.83 g/mol
Exact Mass686.28
IUPAC Namebenzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCC1CCCN1C(=O)C(COCc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C37H42N4O7S/c42-35(18-9-21-38-37(44)48-26-29-13-5-2-6-14-29)39-24-32-17-10-22-41(32)36(43)34(27-47-25-28-11-3-1-4-12-28)40-49(45,46)33-20-19-30-15-7-8-16-31(30)23-33/h1-8,11-16,19-20,23,32,34,40H,9-10,17-18,21-22,24-27H2,(H,38,44)(H,39,42)
InChIKeyCXPDEUPRKRBBRW-UHFFFAOYSA-N
XLogP4.52
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.83
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 54222451
2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine
CID 70061997
N-[3-oxo-3-[2-(2-phenylethyl)pyrrolidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 55925214
N-[3-hydroxy-1-[2-[(1-methanehydrazonoylpiperidin-3-yl)methylsulfanylmethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 67766511
4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methoxymethyl]piperidine-1-carboximidamide
CID 70062329
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 10416430
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119633298
tert-butyl N-[1-[2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54050365
tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57090269
N-[1-[2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
CID 70070688
3-amino-N-[[1-(2-naphthalen-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120579611

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate (CID 67766431) is benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)NCC1CCCN1C(=O)C(COCc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate?
The InChIKey is CXPDEUPRKRBBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O7S/c42-35(18-9-21-38-37(44)48-26-29-13-5-2-6-14-29)39-24-32-17-10-22-41(32)36(43)34(27-47-25-28-11-3-1-4-12-28)40-49(45,46)33-20-19-30-15-7-8-16-31(30)23-33/h1-8,11-16,19-20,23,32,34,40H,9-10,17-18,21-22,24-27H2,(H,38,44)(H,39,42).
What are the key properties of benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate?
benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate has a molecular weight of 686.83 g/mol, XLogP of 4.52, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[1-[2-(naphthalen-2-ylsulfonylamino)-3-phenylmethoxypropanoyl]pyrrolidin-2-yl]methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 67766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).