1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea

C20H32Cl2N4O2 — CID 89494765

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](C)CN)C1
InChIInChI=1S/C20H32Cl2N4O2/c1-13(2)24-20(27)25-15-7-16(26(10-15)9-14(3)8-23)11-28-12-17-18(21)5-4-6-19(17)22/h4-6,13-16H,7-12,23H2,1-3H3,(H2,24,25,27)/t14-,15+,16-/m0/s1
InChIKeyHAIPACDTKONDPJ-XHSDSOJGSA-N
MW431.41 g/mol
LogP3.26
Rot. Bonds9

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 89494765) has the molecular formula C20H32Cl2N4O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID89494765
Molecular FormulaC20H32Cl2N4O2
Molecular Weight431.41 g/mol
Exact Mass430.19
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](C)CN)C1
InChIInChI=1S/C20H32Cl2N4O2/c1-13(2)24-20(27)25-15-7-16(26(10-15)9-14(3)8-23)11-28-12-17-18(21)5-4-6-19(17)22/h4-6,13-16H,7-12,23H2,1-3H3,(H2,24,25,27)/t14-,15+,16-/m0/s1
InChIKeyHAIPACDTKONDPJ-XHSDSOJGSA-N
XLogP3.26
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea (CID 89494765) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](C)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is HAIPACDTKONDPJ-XHSDSOJGSA-N. The full InChI is InChI=1S/C20H32Cl2N4O2/c1-13(2)24-20(27)25-15-7-16(26(10-15)9-14(3)8-23)11-28-12-17-18(21)5-4-6-19(17)22/h4-6,13-16H,7-12,23H2,1-3H3,(H2,24,25,27)/t14-,15+,16-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 431.41 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 89494765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).