1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea

C32H49N3O — CID 67813603

IUPAC1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea
SMILESCC(C)NC(=O)N(C(C)C)[C@H]1CN[C@@H](C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C32H49N3O/c1-21(2)34-30(36)35(22(3)4)27-19-28(33-20-27)29(23-11-15-25(16-12-23)31(5,6)7)24-13-17-26(18-14-24)32(8,9)10/h11-18,21-22,27-29,33H,19-20H2,1-10H3,(H,34,36)/t27-,28-/m1/s1
InChIKeyBWHMIZICEFPXSM-VSGBNLITSA-N
MW491.76 g/mol
LogP6.97
Rot. Bonds6

About 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea

1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea (PubChem CID 67813603) has the molecular formula C32H49N3O and a molecular weight of 491.76 g/mol. Its IUPAC name is 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea.

Molecular Properties

Compound Name1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea
PubChem CID67813603
Molecular FormulaC32H49N3O
Molecular Weight491.76 g/mol
Exact Mass491.39
IUPAC Name1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea
SMILESCC(C)NC(=O)N(C(C)C)[C@H]1CN[C@@H](C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C32H49N3O/c1-21(2)34-30(36)35(22(3)4)27-19-28(33-20-27)29(23-11-15-25(16-12-23)31(5,6)7)24-13-17-26(18-14-24)32(8,9)10/h11-18,21-22,27-29,33H,19-20H2,1-10H3,(H,34,36)/t27-,28-/m1/s1
InChIKeyBWHMIZICEFPXSM-VSGBNLITSA-N
XLogP6.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea?
The IUPAC name of 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea (CID 67813603) is 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea.
What is the SMILES notation for 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea?
The canonical SMILES for 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea is CC(C)NC(=O)N(C(C)C)[C@H]1CN[C@@H](C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea?
The InChIKey is BWHMIZICEFPXSM-VSGBNLITSA-N. The full InChI is InChI=1S/C32H49N3O/c1-21(2)34-30(36)35(22(3)4)27-19-28(33-20-27)29(23-11-15-25(16-12-23)31(5,6)7)24-13-17-26(18-14-24)32(8,9)10/h11-18,21-22,27-29,33H,19-20H2,1-10H3,(H,34,36)/t27-,28-/m1/s1.
What are the key properties of 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea?
1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea has a molecular weight of 491.76 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-1,3-di(propan-2-yl)urea is sourced from PubChem (CID 67813603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).