tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

C32H35N3O6 — CID 152773240

IUPACtert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(C)(C)C)C(=O)N3)cc2)cc1
InChIInChI=1S/C32H35N3O6/c1-32(2,3)41-28(36)18-25-17-26(34-30(25)37)20-39-27-15-13-23(14-16-27)22-9-11-24(12-10-22)29(33)35-31(38)40-19-21-7-5-4-6-8-21/h4-16,25-26H,17-20H2,1-3H3,(H,34,37)(H2,33,35,38)/t25-,26-/m0/s1
InChIKeyKIANWQPBIVTBHR-UIOOFZCWSA-N
MW557.65 g/mol
LogP5.22
Rot. Bonds9

About tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (PubChem CID 152773240) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
PubChem CID152773240
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Nametert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(C)(C)C)C(=O)N3)cc2)cc1
InChIInChI=1S/C32H35N3O6/c1-32(2,3)41-28(36)18-25-17-26(34-30(25)37)20-39-27-15-13-23(14-16-27)22-9-11-24(12-10-22)29(33)35-31(38)40-19-21-7-5-4-6-8-21/h4-16,25-26H,17-20H2,1-3H3,(H,34,37)(H2,33,35,38)/t25-,26-/m0/s1
InChIKeyKIANWQPBIVTBHR-UIOOFZCWSA-N
XLogP5.22
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 153274999
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414
methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 173249972
[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57189217
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 56992024
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
CID 139672023
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate
CID 173328798
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (CID 152773240) is tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(C)(C)C)C(=O)N3)cc2)cc1.
What is the InChIKey of tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The InChIKey is KIANWQPBIVTBHR-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-32(2,3)41-28(36)18-25-17-26(34-30(25)37)20-39-27-15-13-23(14-16-27)22-9-11-24(12-10-22)29(33)35-31(38)40-19-21-7-5-4-6-8-21/h4-16,25-26H,17-20H2,1-3H3,(H,34,37)(H2,33,35,38)/t25-,26-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate has a molecular weight of 557.65 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 152773240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).