N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide

C25H41N5O3 — CID 167208095

IUPACN-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide
SMILESCC(C)n1cc(CCC(=O)NCCCC[C@@H](C=O)NC(=O)C23CCCCCCCC2C3)nn1
InChIInChI=1S/C25H41N5O3/c1-19(2)30-17-21(28-29-30)12-13-23(32)26-15-9-7-11-22(18-31)27-24(33)25-14-8-5-3-4-6-10-20(25)16-25/h17-20,22H,3-16H2,1-2H3,(H,26,32)(H,27,33)/t20?,22-,25?/m0/s1
InChIKeyVNOXQXWVMSXZMY-CVCZCXRASA-N
MW459.64 g/mol
LogP3.51
Rot. Bonds12

About N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide

N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide (PubChem CID 167208095) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide
PubChem CID167208095
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC NameN-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide
SMILESCC(C)n1cc(CCC(=O)NCCCC[C@@H](C=O)NC(=O)C23CCCCCCCC2C3)nn1
InChIInChI=1S/C25H41N5O3/c1-19(2)30-17-21(28-29-30)12-13-23(32)26-15-9-7-11-22(18-31)27-24(33)25-14-8-5-3-4-6-10-20(25)16-25/h17-20,22H,3-16H2,1-2H3,(H,26,32)(H,27,33)/t20?,22-,25?/m0/s1
InChIKeyVNOXQXWVMSXZMY-CVCZCXRASA-N
XLogP3.51
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide (CID 167208095) is N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide is CC(C)n1cc(CCC(=O)NCCCC[C@@H](C=O)NC(=O)C23CCCCCCCC2C3)nn1.
What is the InChIKey of N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide?
The InChIKey is VNOXQXWVMSXZMY-CVCZCXRASA-N. The full InChI is InChI=1S/C25H41N5O3/c1-19(2)30-17-21(28-29-30)12-13-23(32)26-15-9-7-11-22(18-31)27-24(33)25-14-8-5-3-4-6-10-20(25)16-25/h17-20,22H,3-16H2,1-2H3,(H,26,32)(H,27,33)/t20?,22-,25?/m0/s1.
What are the key properties of N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide?
N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexan-2-yl]bicyclo[7.1.0]decane-1-carboxamide is sourced from PubChem (CID 167208095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).