1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea

C17H37N5O2 — CID 90210442

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESCOCCNC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C17H37N5O2/c1-13(9-18)11-22-12-14(20-16(23)21-17(2,3)4)8-15(22)10-19-6-7-24-5/h13-15,19H,6-12,18H2,1-5H3,(H2,20,21,23)/t13-,14+,15-/m0/s1
InChIKeyRBAPPAWHERFCLA-ZNMIVQPWSA-N
MW343.52 g/mol
LogP0.36
Rot. Bonds9

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 90210442) has the molecular formula C17H37N5O2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID90210442
Molecular FormulaC17H37N5O2
Molecular Weight343.52 g/mol
Exact Mass343.29
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESCOCCNC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C17H37N5O2/c1-13(9-18)11-22-12-14(20-16(23)21-17(2,3)4)8-15(22)10-19-6-7-24-5/h13-15,19H,6-12,18H2,1-5H3,(H2,20,21,23)/t13-,14+,15-/m0/s1
InChIKeyRBAPPAWHERFCLA-ZNMIVQPWSA-N
XLogP0.36
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea (CID 90210442) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea is COCCNC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is RBAPPAWHERFCLA-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H37N5O2/c1-13(9-18)11-22-12-14(20-16(23)21-17(2,3)4)8-15(22)10-19-6-7-24-5/h13-15,19H,6-12,18H2,1-5H3,(H2,20,21,23)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 343.52 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-methoxyethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 90210442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).