1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea

C17H36N6O — CID 90212622

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](CNCC2CCNCC2)N(C[C@@H](C)CN)C1
InChIInChI=1S/C17H36N6O/c1-13(8-18)11-23-12-15(22-17(24)19-2)7-16(23)10-21-9-14-3-5-20-6-4-14/h13-16,20-21H,3-12,18H2,1-2H3,(H2,19,22,24)/t13-,15+,16-/m0/s1
InChIKeyDTCDQHSDMWBGCO-IMJJTQAJSA-N
MW340.52 g/mol
LogP-0.46
Rot. Bonds8

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 90212622) has the molecular formula C17H36N6O and a molecular weight of 340.52 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID90212622
Molecular FormulaC17H36N6O
Molecular Weight340.52 g/mol
Exact Mass340.30
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](CNCC2CCNCC2)N(C[C@@H](C)CN)C1
InChIInChI=1S/C17H36N6O/c1-13(8-18)11-23-12-15(22-17(24)19-2)7-16(23)10-21-9-14-3-5-20-6-4-14/h13-16,20-21H,3-12,18H2,1-2H3,(H2,19,22,24)/t13-,15+,16-/m0/s1
InChIKeyDTCDQHSDMWBGCO-IMJJTQAJSA-N
XLogP-0.46
TPSA94.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 5-0.46
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-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea (CID 90212622) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@@H]1C[C@@H](CNCC2CCNCC2)N(C[C@@H](C)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is DTCDQHSDMWBGCO-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H36N6O/c1-13(8-18)11-23-12-15(22-17(24)19-2)7-16(23)10-21-9-14-3-5-20-6-4-14/h13-16,20-21H,3-12,18H2,1-2H3,(H2,19,22,24)/t13-,15+,16-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 340.52 g/mol, XLogP of -0.46, 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-[(piperidin-4-ylmethylamino)methyl]pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 90212622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).