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

C18H40N6O — CID 146212849

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea
SMILESCNCCNC[C@@H]1C[C@@H](NC(=O)NC(C)C(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C18H40N6O/c1-13(2)15(4)22-18(25)23-16-8-17(10-21-7-6-20-5)24(12-16)11-14(3)9-19/h13-17,20-21H,6-12,19H2,1-5H3,(H2,22,23,25)/t14-,15?,16+,17-/m0/s1
InChIKeyKMUXNDKTBQVKDU-CYBCNJLJSA-N
MW356.56 g/mol
LogP0.18
Rot. Bonds11

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

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea (PubChem CID 146212849) has the molecular formula C18H40N6O and a molecular weight of 356.56 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea
PubChem CID146212849
Molecular FormulaC18H40N6O
Molecular Weight356.56 g/mol
Exact Mass356.33
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea
SMILESCNCCNC[C@@H]1C[C@@H](NC(=O)NC(C)C(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C18H40N6O/c1-13(2)15(4)22-18(25)23-16-8-17(10-21-7-6-20-5)24(12-16)11-14(3)9-19/h13-17,20-21H,6-12,19H2,1-5H3,(H2,22,23,25)/t14-,15?,16+,17-/m0/s1
InChIKeyKMUXNDKTBQVKDU-CYBCNJLJSA-N
XLogP0.18
TPSA94.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 50.18
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-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea (CID 146212849) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea is CNCCNC[C@@H]1C[C@@H](NC(=O)NC(C)C(C)C)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-(3-methylbutan-2-yl)urea?
The InChIKey is KMUXNDKTBQVKDU-CYBCNJLJSA-N. The full InChI is InChI=1S/C18H40N6O/c1-13(2)15(4)22-18(25)23-16-8-17(10-21-7-6-20-5)24(12-16)11-14(3)9-19/h13-17,20-21H,6-12,19H2,1-5H3,(H2,22,23,25)/t14-,15?,16+,17-/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-(3-methylbutan-2-yl)urea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-(3-methylbutan-2-yl)urea has a molecular weight of 356.56 g/mol, XLogP of 0.18, 11 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-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 146212849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).