1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

C29H42N6O4 — CID 161187960

IUPAC1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)nccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H42N6O4/c1-18(2)34(15-6-13-32-28(38)33-20-9-7-19(8-10-20)29(3,4)5)17-23-24(36)25(37)27(39-23)35-16-12-21-22(35)11-14-31-26(21)30/h7-12,14,16,18,23-25,27,36-37H,6,13,15,17H2,1-5H3,(H2,30,31)(H2,32,33,38)/t23-,24-,25-,27-/m1/s1
InChIKeyUTIKHMCIFUDRGA-DLGLWYJGSA-N
MW538.69 g/mol
LogP3.46
Rot. Bonds9

About 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 161187960) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID161187960
Molecular FormulaC29H42N6O4
Molecular Weight538.69 g/mol
Exact Mass538.33
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)nccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H42N6O4/c1-18(2)34(15-6-13-32-28(38)33-20-9-7-19(8-10-20)29(3,4)5)17-23-24(36)25(37)27(39-23)35-16-12-21-22(35)11-14-31-26(21)30/h7-12,14,16,18,23-25,27,36-37H,6,13,15,17H2,1-5H3,(H2,30,31)(H2,32,33,38)/t23-,24-,25-,27-/m1/s1
InChIKeyUTIKHMCIFUDRGA-DLGLWYJGSA-N
XLogP3.46
TPSA137.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 161187960) is 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)nccc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is UTIKHMCIFUDRGA-DLGLWYJGSA-N. The full InChI is InChI=1S/C29H42N6O4/c1-18(2)34(15-6-13-32-28(38)33-20-9-7-19(8-10-20)29(3,4)5)17-23-24(36)25(37)27(39-23)35-16-12-21-22(35)11-14-31-26(21)30/h7-12,14,16,18,23-25,27,36-37H,6,13,15,17H2,1-5H3,(H2,30,31)(H2,32,33,38)/t23-,24-,25-,27-/m1/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 538.69 g/mol, XLogP of 3.46, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 161187960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).