1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

C36H64N10O3 — CID 159946584

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.CCCOC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C19H28N6O.C17H36N4O2/c1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21;1-6-7-23-12-15-8-14(11-21(15)10-13(2)9-18)19-16(22)20-17(3,4)5/h5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26);13-15H,6-12,18H2,1-5H3,(H2,19,20,22)/t;13-,14+,15-/m.0/s1
InChIKeyOBOJNQSQIFWTPI-VJRZAYEMSA-N
MW684.98 g/mol
LogP3.04
Rot. Bonds15

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 159946584) has the molecular formula C36H64N10O3 and a molecular weight of 684.98 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
PubChem CID159946584
Molecular FormulaC36H64N10O3
Molecular Weight684.98 g/mol
Exact Mass684.52
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.CCCOC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C19H28N6O.C17H36N4O2/c1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21;1-6-7-23-12-15-8-14(11-21(15)10-13(2)9-18)19-16(22)20-17(3,4)5/h5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26);13-15H,6-12,18H2,1-5H3,(H2,19,20,22)/t;13-,14+,15-/m.0/s1
InChIKeyOBOJNQSQIFWTPI-VJRZAYEMSA-N
XLogP3.04
TPSA201.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.98
LogP ≤ 53.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine (CID 159946584) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.CCCOC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is OBOJNQSQIFWTPI-VJRZAYEMSA-N. The full InChI is InChI=1S/C19H28N6O.C17H36N4O2/c1-19(2,3)17-24-12-15(16(26)25-17)14-7-5-13(6-8-14)11-22-9-4-10-23-18(20)21;1-6-7-23-12-15-8-14(11-21(15)10-13(2)9-18)19-16(22)20-17(3,4)5/h5-8,12,22H,4,9-11H2,1-3H3,(H4,20,21,23)(H,24,25,26);13-15H,6-12,18H2,1-5H3,(H2,19,20,22)/t;13-,14+,15-/m.0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 684.98 g/mol, XLogP of 3.04, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 159946584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).