(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide

C25H32BrN5O4 — CID 86706103

IUPAC(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H](O)C1CCC1)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1
InChIInChI=1S/C25H32BrN5O4/c1-14(19-11-9-16-8-10-18(26)13-21(16)29-19)27-23(33)20-7-4-12-31(30-20)25(35)15(2)28-24(34)22(32)17-5-3-6-17/h8-11,13-15,17,20,22,30,32H,3-7,12H2,1-2H3,(H,27,33)(H,28,34)/t14-,15+,20+,22+/m1/s1
InChIKeyIXSGMOKSEWKNGF-HVCISYHMSA-N
MW546.47 g/mol
LogP2.34
Rot. Bonds7

About (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide

(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide (PubChem CID 86706103) has the molecular formula C25H32BrN5O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide
PubChem CID86706103
Molecular FormulaC25H32BrN5O4
Molecular Weight546.47 g/mol
Exact Mass545.16
IUPAC Name(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H](O)C1CCC1)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1
InChIInChI=1S/C25H32BrN5O4/c1-14(19-11-9-16-8-10-18(26)13-21(16)29-19)27-23(33)20-7-4-12-31(30-20)25(35)15(2)28-24(34)22(32)17-5-3-6-17/h8-11,13-15,17,20,22,30,32H,3-7,12H2,1-2H3,(H,27,33)(H,28,34)/t14-,15+,20+,22+/m1/s1
InChIKeyIXSGMOKSEWKNGF-HVCISYHMSA-N
XLogP2.34
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide (CID 86706103) is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide is C[C@H](NC(=O)[C@@H](O)C1CCC1)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.
What is the InChIKey of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide?
The InChIKey is IXSGMOKSEWKNGF-HVCISYHMSA-N. The full InChI is InChI=1S/C25H32BrN5O4/c1-14(19-11-9-16-8-10-18(26)13-21(16)29-19)27-23(33)20-7-4-12-31(30-20)25(35)15(2)28-24(34)22(32)17-5-3-6-17/h8-11,13-15,17,20,22,30,32H,3-7,12H2,1-2H3,(H,27,33)(H,28,34)/t14-,15+,20+,22+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide?
(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide has a molecular weight of 546.47 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 86706103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).