1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea

C27H48N8O4 — CID 67989163

IUPAC1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](NC3NCNC(N)C3N)[C@H](O)[C@@H]2O)C2CCC2)cc1
InChIInChI=1S/C27H48N8O4/c1-27(2,3)16-8-10-17(11-9-16)33-26(38)30-12-5-13-35(18-6-4-7-18)14-19-21(36)22(37)25(39-19)34-24-20(28)23(29)31-15-32-24/h8-11,18-25,31-32,34,36-37H,4-7,12-15,28-29H2,1-3H3,(H2,30,33,38)/t19-,20?,21-,22-,23?,24?,25-/m1/s1
InChIKeyVKCLRDQZARFTFZ-DHDMQHMTSA-N
MW548.73 g/mol
LogP-0.52
Rot. Bonds10

About 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea

1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea (PubChem CID 67989163) has the molecular formula C27H48N8O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea
PubChem CID67989163
Molecular FormulaC27H48N8O4
Molecular Weight548.73 g/mol
Exact Mass548.38
IUPAC Name1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](NC3NCNC(N)C3N)[C@H](O)[C@@H]2O)C2CCC2)cc1
InChIInChI=1S/C27H48N8O4/c1-27(2,3)16-8-10-17(11-9-16)33-26(38)30-12-5-13-35(18-6-4-7-18)14-19-21(36)22(37)25(39-19)34-24-20(28)23(29)31-15-32-24/h8-11,18-25,31-32,34,36-37H,4-7,12-15,28-29H2,1-3H3,(H2,30,33,38)/t19-,20?,21-,22-,23?,24?,25-/m1/s1
InChIKeyVKCLRDQZARFTFZ-DHDMQHMTSA-N
XLogP-0.52
TPSA182.19 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 5-0.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea (CID 67989163) is 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea is CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](NC3NCNC(N)C3N)[C@H](O)[C@@H]2O)C2CCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea?
The InChIKey is VKCLRDQZARFTFZ-DHDMQHMTSA-N. The full InChI is InChI=1S/C27H48N8O4/c1-27(2,3)16-8-10-17(11-9-16)33-26(38)30-12-5-13-35(18-6-4-7-18)14-19-21(36)22(37)25(39-19)34-24-20(28)23(29)31-15-32-24/h8-11,18-25,31-32,34,36-37H,4-7,12-15,28-29H2,1-3H3,(H2,30,33,38)/t19-,20?,21-,22-,23?,24?,25-/m1/s1.
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea?
1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea has a molecular weight of 548.73 g/mol, XLogP of -0.52, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea is sourced from PubChem (CID 67989163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).