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

C18H32N6O — CID 90212750

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](CNCc2ccc(C)cn2)N(C[C@@H](C)CN)C1
InChIInChI=1S/C18H32N6O/c1-13-4-5-15(22-8-13)9-21-10-17-6-16(23-18(25)20-3)12-24(17)11-14(2)7-19/h4-5,8,14,16-17,21H,6-7,9-12,19H2,1-3H3,(H2,20,23,25)/t14-,16+,17-/m0/s1
InChIKeyNQVXWZZFHQFQSS-UAGQMJEPSA-N
MW348.50 g/mol
LogP0.45
Rot. Bonds8

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

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 90212750) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID90212750
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](CNCc2ccc(C)cn2)N(C[C@@H](C)CN)C1
InChIInChI=1S/C18H32N6O/c1-13-4-5-15(22-8-13)9-21-10-17-6-16(23-18(25)20-3)12-24(17)11-14(2)7-19/h4-5,8,14,16-17,21H,6-7,9-12,19H2,1-3H3,(H2,20,23,25)/t14-,16+,17-/m0/s1
InChIKeyNQVXWZZFHQFQSS-UAGQMJEPSA-N
XLogP0.45
TPSA95.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 50.45
H-Bond Donors ≤ 54
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-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea (CID 90212750) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@@H]1C[C@@H](CNCc2ccc(C)cn2)N(C[C@@H](C)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is NQVXWZZFHQFQSS-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H32N6O/c1-13-4-5-15(22-8-13)9-21-10-17-6-16(23-18(25)20-3)12-24(17)11-14(2)7-19/h4-5,8,14,16-17,21H,6-7,9-12,19H2,1-3H3,(H2,20,23,25)/t14-,16+,17-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 348.50 g/mol, XLogP of 0.45, 8 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-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 90212750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).