(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide

C27H23N5O3 — CID 40826495

IUPAC(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
SMILESC[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCCCn1ccnc1
InChIInChI=1S/C27H23N5O3/c1-17(26(33)30-10-4-13-31-14-12-28-16-31)35-18-7-8-23-22(15-18)20-9-11-29-24-19-5-2-3-6-21(19)27(34)32(23)25(20)24/h2-3,5-9,11-12,14-17H,4,10,13H2,1H3,(H,30,33)/t17-/m1/s1
InChIKeyQGJUMQHGJBZMCT-QGZVFWFLSA-N
MW465.51 g/mol
LogP3.76
Rot. Bonds7

About (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide

(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide (PubChem CID 40826495) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
PubChem CID40826495
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
SMILESC[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCCCn1ccnc1
InChIInChI=1S/C27H23N5O3/c1-17(26(33)30-10-4-13-31-14-12-28-16-31)35-18-7-8-23-22(15-18)20-9-11-29-24-19-5-2-3-6-21(19)27(34)32(23)25(20)24/h2-3,5-9,11-12,14-17H,4,10,13H2,1H3,(H,30,33)/t17-/m1/s1
InChIKeyQGJUMQHGJBZMCT-QGZVFWFLSA-N
XLogP3.76
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?
The IUPAC name of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide (CID 40826495) is (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide.
What is the SMILES notation for (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?
The canonical SMILES for (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide is C[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCCCn1ccnc1.
What is the InChIKey of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?
The InChIKey is QGJUMQHGJBZMCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-17(26(33)30-10-4-13-31-14-12-28-16-31)35-18-7-8-23-22(15-18)20-9-11-29-24-19-5-2-3-6-21(19)27(34)32(23)25(20)24/h2-3,5-9,11-12,14-17H,4,10,13H2,1H3,(H,30,33)/t17-/m1/s1.
What are the key properties of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide has a molecular weight of 465.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide is sourced from PubChem (CID 40826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).