[(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C34H52N4O6S — CID 71159551

IUPAC[(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)O[C@@H]1CCN(Cc2ccccc2)C1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)CN
InChIInChI=1S/C34H52N4O6S/c1-4-11-31(12-5-2)45(42,43)25-32(33(40)38(23-29(39)20-35)22-28-16-10-15-26(6-3)19-28)36-34(41)44-30-17-18-37(24-30)21-27-13-8-7-9-14-27/h7-10,13-16,19,29-32,39H,4-6,11-12,17-18,20-25,35H2,1-3H3,(H,36,41)/t29-,30+,32?/m0/s1
InChIKeyZONZJLHASDXQQQ-CVTMBVITSA-N
MW644.88 g/mol
LogP3.65
Rot. Bonds18

About [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

[(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 71159551) has the molecular formula C34H52N4O6S and a molecular weight of 644.88 g/mol. Its IUPAC name is [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID71159551
Molecular FormulaC34H52N4O6S
Molecular Weight644.88 g/mol
Exact Mass644.36
IUPAC Name[(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)O[C@@H]1CCN(Cc2ccccc2)C1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)CN
InChIInChI=1S/C34H52N4O6S/c1-4-11-31(12-5-2)45(42,43)25-32(33(40)38(23-29(39)20-35)22-28-16-10-15-26(6-3)19-28)36-34(41)44-30-17-18-37(24-30)21-27-13-8-7-9-14-27/h7-10,13-16,19,29-32,39H,4-6,11-12,17-18,20-25,35H2,1-3H3,(H,36,41)/t29-,30+,32?/m0/s1
InChIKeyZONZJLHASDXQQQ-CVTMBVITSA-N
XLogP3.65
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.88
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride
CID 161098576
(1,1-dioxothiolan-3-yl) N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 160623725
[(3R)-1-benzylpyrrolidin-3-yl] N-tert-butylcarbamate
CID 175027236
methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 161376288
benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-5-(dipropylamino)-1,5-dioxopentan-2-yl]carbamate
CID 58998813
[(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58966633
methyl 3-amino-2-(1-benzylpiperidin-4-yl)propanoate
CID 83826140
[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
CID 139674543
N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
CID 142872474
acetic acid;prop-2-enyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 91266665
(1-benzylpyrrolidin-3-yl) 2-cyclopentyl-2-phenylacetate
CID 117065975

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 71159551) is [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)CC(NC(=O)O[C@@H]1CCN(Cc2ccccc2)C1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)CN.
What is the InChIKey of [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is ZONZJLHASDXQQQ-CVTMBVITSA-N. The full InChI is InChI=1S/C34H52N4O6S/c1-4-11-31(12-5-2)45(42,43)25-32(33(40)38(23-29(39)20-35)22-28-16-10-15-26(6-3)19-28)36-34(41)44-30-17-18-37(24-30)21-27-13-8-7-9-14-27/h7-10,13-16,19,29-32,39H,4-6,11-12,17-18,20-25,35H2,1-3H3,(H,36,41)/t29-,30+,32?/m0/s1.
What are the key properties of [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
[(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 644.88 g/mol, XLogP of 3.65, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-benzylpyrrolidin-3-yl] N-[1-[[(2S)-3-amino-2-hydroxypropyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71159551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).