(2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane

C25H37ClN4O3 — CID 167607944

IUPAC(2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane
SMILESC.N[C@H](CCCCN1CCOCC1)C(=O)N1CC[C@H]1C(=O)NCc1ccc2c(c1)C(Cl)=CC2
InChIInChI=1S/C24H33ClN4O3.CH4/c25-20-7-6-18-5-4-17(15-19(18)20)16-27-23(30)22-8-10-29(22)24(31)21(26)3-1-2-9-28-11-13-32-14-12-28;/h4-5,7,15,21-22H,1-3,6,8-14,16,26H2,(H,27,30);1H4/t21-,22+;/m1./s1
InChIKeyKQJORUMSNWSUMS-NSLUPJTDSA-N
MW477.05 g/mol
LogP2.51
Rot. Bonds9

About (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane

(2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane (PubChem CID 167607944) has the molecular formula C25H37ClN4O3 and a molecular weight of 477.05 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane
PubChem CID167607944
Molecular FormulaC25H37ClN4O3
Molecular Weight477.05 g/mol
Exact Mass476.26
IUPAC Name(2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane
SMILESC.N[C@H](CCCCN1CCOCC1)C(=O)N1CC[C@H]1C(=O)NCc1ccc2c(c1)C(Cl)=CC2
InChIInChI=1S/C24H33ClN4O3.CH4/c25-20-7-6-18-5-4-17(15-19(18)20)16-27-23(30)22-8-10-29(22)24(31)21(26)3-1-2-9-28-11-13-32-14-12-28;/h4-5,7,15,21-22H,1-3,6,8-14,16,26H2,(H,27,30);1H4/t21-,22+;/m1./s1
InChIKeyKQJORUMSNWSUMS-NSLUPJTDSA-N
XLogP2.51
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.05
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane?
The IUPAC name of (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane (CID 167607944) is (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane?
The canonical SMILES for (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane is C.N[C@H](CCCCN1CCOCC1)C(=O)N1CC[C@H]1C(=O)NCc1ccc2c(c1)C(Cl)=CC2.
What is the InChIKey of (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane?
The InChIKey is KQJORUMSNWSUMS-NSLUPJTDSA-N. The full InChI is InChI=1S/C24H33ClN4O3.CH4/c25-20-7-6-18-5-4-17(15-19(18)20)16-27-23(30)22-8-10-29(22)24(31)21(26)3-1-2-9-28-11-13-32-14-12-28;/h4-5,7,15,21-22H,1-3,6,8-14,16,26H2,(H,27,30);1H4/t21-,22+;/m1./s1.
What are the key properties of (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane?
(2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane has a molecular weight of 477.05 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-6-morpholin-4-ylhexanoyl]-N-[(3-chloro-1H-inden-5-yl)methyl]azetidine-2-carboxamide;methane is sourced from PubChem (CID 167607944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).