1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea

C14H32N6O — CID 90212902

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNCCNC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN
InChIInChI=1S/C14H32N6O/c1-11(7-15)9-20-10-12(19-14(21)17-3)6-13(20)8-18-5-4-16-2/h11-13,16,18H,4-10,15H2,1-3H3,(H2,17,19,21)/t11-,12+,13-/m0/s1
InChIKeyYMEOSRKRRHZBTL-XQQFMLRXSA-N
MW300.45 g/mol
LogP-1.24
Rot. Bonds9

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 90212902) has the molecular formula C14H32N6O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID90212902
Molecular FormulaC14H32N6O
Molecular Weight300.45 g/mol
Exact Mass300.26
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNCCNC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN
InChIInChI=1S/C14H32N6O/c1-11(7-15)9-20-10-12(19-14(21)17-3)6-13(20)8-18-5-4-16-2/h11-13,16,18H,4-10,15H2,1-3H3,(H2,17,19,21)/t11-,12+,13-/m0/s1
InChIKeyYMEOSRKRRHZBTL-XQQFMLRXSA-N
XLogP-1.24
TPSA94.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
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-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea (CID 90212902) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea is CNCCNC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is YMEOSRKRRHZBTL-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H32N6O/c1-11(7-15)9-20-10-12(19-14(21)17-3)6-13(20)8-18-5-4-16-2/h11-13,16,18H,4-10,15H2,1-3H3,(H2,17,19,21)/t11-,12+,13-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 300.45 g/mol, XLogP of -1.24, 9 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-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 90212902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).