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

C18H38N6O — CID 90210444

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCC1CNC1
InChIInChI=1S/C18H38N6O/c1-13(6-19)11-24-12-15(22-17(25)23-18(2,3)4)5-16(24)10-21-9-14-7-20-8-14/h13-16,20-21H,5-12,19H2,1-4H3,(H2,22,23,25)/t13-,15+,16-/m0/s1
InChIKeyWEYYFDJKQGEWJK-IMJJTQAJSA-N
MW354.54 g/mol
LogP-0.07
Rot. Bonds8

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

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 90210444) has the molecular formula C18H38N6O and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID90210444
Molecular FormulaC18H38N6O
Molecular Weight354.54 g/mol
Exact Mass354.31
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCC1CNC1
InChIInChI=1S/C18H38N6O/c1-13(6-19)11-24-12-15(22-17(25)23-18(2,3)4)5-16(24)10-21-9-14-7-20-8-14/h13-16,20-21H,5-12,19H2,1-4H3,(H2,22,23,25)/t13-,15+,16-/m0/s1
InChIKeyWEYYFDJKQGEWJK-IMJJTQAJSA-N
XLogP-0.07
TPSA94.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea (CID 90210444) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea is C[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCC1CNC1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is WEYYFDJKQGEWJK-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H38N6O/c1-13(6-19)11-24-12-15(22-17(25)23-18(2,3)4)5-16(24)10-21-9-14-7-20-8-14/h13-16,20-21H,5-12,19H2,1-4H3,(H2,22,23,25)/t13-,15+,16-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 354.54 g/mol, XLogP of -0.07, 8 rotatable bonds, 5 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-[(azetidin-3-ylmethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 90210444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).